Molecule card · MolClass #23499
ZINC14410895
ZINC14410895: 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
- ZINC14410895Metabolite Likeness · compound_name
- MolClass ID
- 23499
- InChIKey
- PKBKMYVOWSFRKW-VWLOTQADSA-N
- Canonical SMILES
- Cc1c(cccc1[N+](=O)[O-])NC(=O)c2ccc(cc2)C4N(CCc3ccccc3)C(=O)CS4
- Standard InChI
- InChI=1S/C25H23N3O4S/c1-17-21(8-5-9-22(17)28(31)32)26-24(30)19-10-12-20(13-11-19)25-27(23(29)16-33-25)15-14-18-6-3-2-4-7-18/h2-13,25H,14-16H2,1H3,(H,26,30)/t25-/m0/s1
- Stored Murcko scaffold
- S1C[CH]N(CCc2ccccc2)C1c3ccc(cc3)[CH]Nc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.497
- 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.
Metabolite Likeness
Dataset #15 · ZINC14410895