Molecule card · MolClass #16181
1937673
1937673: 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
- 16181
- InChIKey
- CSSSHUPBKHWSMK-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc3c(C(N)=O)c(NC(=O)c1cc(ccc1Cl)[N+](=O)[O-])sc3(C2)
- Standard InChI
- InChI=1S/C17H16ClN3O4S/c1-8-2-4-10-13(6-8)26-17(14(10)15(19)22)20-16(23)11-7-9(21(24)25)3-5-12(11)18/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,23)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]c3ccccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 1937673