Molecule card · MolClass #626
LOPAC 01019
LOPAC 01019: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (-)-Tetramisole hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameTetramisole hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameLevamisole hydrochlorideFlucanozole Synergizer · compound_name68628P.falciparum Sensitivity · compound_name11532878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 626
- InChIKey
- HLFSDGLLUJUHTE-UHFFFAOYSA-N
- Canonical SMILES
- [H]C1(CN2CCSC2(=N1))c3ccccc3
- Standard InChI
- InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
- Stored Murcko scaffold
- N1=C2SCCN2CC1c3ccccc3
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 00574#76
- 2724023#9596
- 27944#9684
- Cl.C1CN2CC(N=C2S1)c1ccccc1#152081
- OC(=O)C(O)=O.Brc1ccc(cc1)C1CN2CCSC2=N1#153852
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.469
- 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 · 1152
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 651
Flucanozole Synergizer
Dataset #3 · Levamisole hydrochloride
P.falciparum Sensitivity
Dataset #8 · 68628
Antifungal Pump Inhibitors
Dataset #18 · 11532878