Molecule card · MolClass #13069
1388273
1388273: 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
- 13069
- InChIKey
- URZLGZSGBBNZCT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccs1)N2CCN(CC2)C(=O)c3cccs3
- Standard InChI
- InChI=1S/C14H14N2O2S2/c17-13(11-3-1-9-19-11)15-5-7-16(8-6-15)14(18)12-4-2-10-20-12/h1-4,9-10H,5-8H2
- Stored Murcko scaffold
- s1cccc1[CH]N2CCN([CH]c3sccc3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.436
- 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 · 1388273