Molecule card · MolClass #15138
1946016
1946016: 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
- 15138
- InChIKey
- CSFDVKRUGIVTFT-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc(N1C(=O)C2CCC(C)(C1(=O))C2(C)(C))s3
- Standard InChI
- InChI=1S/C13H17N3O2S/c1-7-14-15-11(19-7)16-9(17)8-5-6-13(4,10(16)18)12(8,2)3/h8H,5-6H2,1-4H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]C3CCC([CH]2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.036
- 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 · 1946016