Molecule card · MolClass #13065
1507428
1507428: 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
- 13065
- InChIKey
- CIYJYQNDEGEPBQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc2ccccc2
- Standard InChI
- InChI=1S/C16H19NO2S/c1-12-9-13(2)16(14(3)10-12)20(18,19)17-11-15-7-5-4-6-8-15/h4-10,17H,11H2,1-3H3
- Stored Murcko scaffold
- S(NCc1ccccc1)c2ccccc2
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.
- 5771843#10107
- 5771860#10136
- 5771861#10158
- 5771852#10164
- K783-3251#24860
- 17388553#51258
- CD 10742#80400
- CD 10788#80401
- CD 10792#80914
- CD 10814#80915
- SEW 05722#81346
- CC(C)N(Cc1ccc(cc1)N(C)C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl#154168
- COc1ccc(OC)c(c1)S(=O)(=O)NCc1c(F)cccc1Cl#154396
- Fc1ccc(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1#154425
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.157
- 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 · 1507428