Molecule card · MolClass #15754
3120930
3120930: 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
- 15754
- InChIKey
- ZGXMTKALXBTTJP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc2nnc(CNC(=O)Cc1ccccc1)n2(C)
- Standard InChI
- InChI=1S/C15H18N4O3S/c1-19-12(17-18-15(19)23-10-14(21)22-2)9-16-13(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,20)
- Stored Murcko scaffold
- n1nc([nH]c1)CN[CH]Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.081
- 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 · 3120930