Molecule card · MolClass #17207
1541871
1541871: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17207
- InChIKey
- IMRHKRHFMUGVSF-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)Nc1ccc2CCc3ccccc3(Nc2(c1))
- Standard InChI
- InChI=1S/C15H15N3O/c16-15(19)17-12-8-7-11-6-5-10-3-1-2-4-13(10)18-14(11)9-12/h1-4,7-9,18H,5-6H2,(H3,16,17,19)
- 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 00508#312
- LOPAC 00500#396
- LOPAC 00511#637
- LOPAC 01242#1074
- Desmethyldesipramine#9110
- 1917323#12981
- 1917382#12989
- 1917432#12999
- 1236632#13052
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.537
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1541871