Molecule card · MolClass #13486
1920404
1920404: 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
- 13486
- InChIKey
- VNDKCYHHCUBRPI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)c3c1CCCCc1sc3(NC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C20H24N2O2S/c1-2-3-13-21-19(24)17-15-11-7-8-12-16(15)25-20(17)22-18(23)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,21,24)(H,22,23)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 1920404