Molecule card · MolClass #12905
1260673
1260673: 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
- 12905
- InChIKey
- QOEDVXAZNHMVLV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC2CCCCN2
- Standard InChI
- InChI=1S/C12H12N2O2S/c1-10-5-7-11(8-6-10)17(15,16)14-12-4-2-3-9-13-12/h2-9H,1H3,(H,13,14)
- Stored Murcko scaffold
- n1ccccc1NSc2ccccc2
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.
- Sulfapyridine#1856
- 19077-98-6#6168
- 1028-11-1#8350
- 1915294#12728
- 22405388#31520
- 14733750#35285
- HTS 02696#80443
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.361
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1260673