Molecule card · MolClass #17143
3030932
3030932: 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
- 17143
- InChIKey
- ZVFBMUVQPCKFPX-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)Oc1cc(ccc12)S(=O)(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C13H12N2O5S/c1-15-11-5-4-10(7-12(11)20-13(15)16)21(17,18)14-8-9-3-2-6-19-9/h2-7,14H,8H2,1H3
- Stored Murcko scaffold
- o1cccc1CNSc2ccc3N[CH]Oc3c2
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
- 5
- 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
- 84.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.713
- 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 · 3030932