Molecule card · MolClass #17011
1312006
1312006: 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
- 17011
- InChIKey
- VVFWZKAIVBLWIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc2ccc(cc2(NC1(=O)))S(=O)(=O)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C16H11N3O4S/c20-15-16(21)18-13-9-11(5-6-12(13)17-15)24(22,23)19-8-7-10-3-1-2-4-14(10)19/h1-6,9H,7-8H2
- Stored Murcko scaffold
- n1ccnc2cc(SN3c4ccccc4CC3)ccc12
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.
- 4248425#35425
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.395
- 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 · 1312006