Molecule card · MolClass #16951
1487742
1487742: 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
- 16951
- InChIKey
- TXAMPCGWSVHJHT-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c4c1CCCCc1sc4(NC(=O)CSc2nc3ccccc3(o2))
- Standard InChI
- InChI=1S/C18H17N3O3S2/c19-16(23)15-10-5-1-4-8-13(10)26-17(15)21-14(22)9-25-18-20-11-6-2-3-7-12(11)24-18/h2-3,6-7H,1,4-5,8-9H2,(H2,19,23)(H,21,22)
- Stored Murcko scaffold
- n1c(oc2ccccc12)SC[CH]Nc3sc4c(c3)CCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.339
- 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 · 1487742