Molecule card · MolClass #15171
1138453
1138453: 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
- 15171
- InChIKey
- RDMDXHUVZNCKRG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c2cc3c(N)c(C(N)=O)sc3(nc2(C1)))
- Standard InChI
- InChI=1S/C14H15N3O2S/c1-14(2)4-8-6(9(18)5-14)3-7-10(15)11(12(16)19)20-13(7)17-8/h3H,4-5,15H2,1-2H3,(H2,16,19)
- Stored Murcko scaffold
- n1c2sccc2cc3[CH]CCCc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.846
- 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 · 1138453