Molecule card · MolClass #12694
1915205
1915205: 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
- 12694
- InChIKey
- BGAOOKQAMZWLRX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)c2CCCC3c2n4(CCN3(CS(=O)(=O)O))
- Standard InChI
- InChI=1S/C16H20N2O3S/c1-11-5-6-14-13(9-11)12-3-2-4-15-16(12)18(14)8-7-17(15)10-22(19,20)21/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- c1ccc2c(c1)c3c4n2CCNC4CCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.496
- 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 · 1915205