Molecule card · MolClass #18375
1973592
1973592: 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
- 18375
- InChIKey
- DHIAXPBOPAKPHZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3cc(Nc1ccc(cc1)SC#N)c(c2nonc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H12N6O3S/c1-20(2)12-7-11(15(21(22)23)14-13(12)18-24-19-14)17-9-3-5-10(6-4-9)25-8-16/h3-7,17H,1-2H3
- Stored Murcko scaffold
- n1onc2cc(ccc12)Nc3ccccc3
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.
- 24790141#42677
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.195
- 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 · 1973592