Molecule card · MolClass #14930
1132922
1132922: 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
- 14930
- InChIKey
- SVGQINIIAHIADX-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)c2c(nc1n2(ccs1))Cl)
- Standard InChI
- InChI=1S/C14H12ClN3O2S/c1-8-3-4-10(20-2)9(7-8)16-13(19)11-12(15)17-14-18(11)5-6-21-14/h3-7H,1-2H3,(H,16,19)
- Stored Murcko scaffold
- n1cc([CH]Nc2ccccc2)n3ccsc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.663
- 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 · 1132922