Molecule card · MolClass #15206
1317537
1317537: 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
- 15206
- InChIKey
- RMVWDUPIDLCIDE-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc3c(c1)SC4NC(=O)C2CCNCC2N34
- Standard InChI
- InChI=1S/C15H11N3O2S/c1-2-20-9-3-4-11-13(7-9)21-15-17-14(19)10-5-6-16-8-12(10)18(11)15/h3-8H,2H2,1H3
- Stored Murcko scaffold
- n1ccc2[CH]N=C3Sc4ccccc4N3c2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.545
- 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 · 1317537