Molecule card · MolClass #312
LOPAC 00508
LOPAC 00508: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
7 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Desipramine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namedesipramineCaco2 Penetration · compound_nameDesipramine hydrochlorideFlucanozole Synergizer · compound_nameDesipramineBlood Brain Barrier · compound_name65327P.falciparum Sensitivity · compound_name
- MolClass ID
- 312
- InChIKey
- HCYAFALTSJYZDH-UHFFFAOYSA-N
- Canonical SMILES
- CNCCCN2c3ccccc3(CCc1ccccc12)
- Standard InChI
- InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)Nc3ccccc3CC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00500#396
- LOPAC 00511#637
- LOPAC 01242#1074
- Desmethyldesipramine#9110
- 1917323#12981
- 1917382#12989
- 1917432#12999
- 1236632#13052
- 1541871#17207
- Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12#153813
- Cl.CNCCCN1c2ccccc2CCc2ccccc12#153820
- Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12#153823
- CC(CN(C)C)CN1c2ccccc2CCc2ccccc12.OC(=O)C=CC(O)=O#154084
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.791
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 324
Caco2 Penetration
Dataset #2 · desipramine
Flucanozole Synergizer
Dataset #3 · Desipramine hydrochloride
Toxicity Benchmark
Dataset #5 · 50-47-5
Blood Brain Barrier
Dataset #7 · Desipramine
P.falciparum Sensitivity
Dataset #8 · 65327
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM44