Molecule card · MolClass #25302
103327523
103327523: 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
- Imported compound names
- 103327523Liver Toxcicity · compound_name
- MolClass ID
- 25302
- InChIKey
- PHTUQLWOUWZIMZ-BOPFTXTBSA-N
- Canonical SMILES
- CN(C)CCC=C1c3ccccc3(CSc2ccccc12)
- Standard InChI
- InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
- Stored Murcko scaffold
- S1c2ccccc2[CH]c3ccccc3C1
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.
- Dosulepin hydrochloride#1788
- 14727952#51796
- Cl.CN(C)CCC=C1c2ccccc2CSc2ccccc21#155391
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.556
- 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.
Liver Toxcicity
Dataset #17 · 103327523