Molecule card · MolClass #15010
2074805
2074805: 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
- 15010
- InChIKey
- WLGMOXHXQGODFR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3c(N)c1c(nsc1SCCN2CCCC2)s3
- Standard InChI
- InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3
- Stored Murcko scaffold
- n1sc(SCCN2CCCC2)c3ccsc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.453
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2074805