Molecule card · MolClass #15650
1577067
1577067: 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
- 15650
- InChIKey
- AUFZLXUSFUGXDB-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1N2C(=O)CSc3nncn3(C)
- Standard InChI
- InChI=1S/C14H16N4OS/c1-10-7-11-5-3-4-6-12(11)18(10)13(19)8-20-14-16-15-9-17(14)2/h3-6,9-10H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1nc(SC[CH]N2c3ccccc3CC2)[nH]c1
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
- 2
- 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
- 76.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.061
- 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 · 1577067