Molecule card · MolClass #15994
3023867
3023867: 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
- 15994
- InChIKey
- ADZCRCURJYAQHM-KTKRTIGZSA-N
- Canonical SMILES
- CCc1ccc2NC(=O)C(c2(c1))=C3C(=O)NC(=N)S3
- Standard InChI
- InChI=1S/C13H11N3O2S/c1-2-6-3-4-8-7(5-6)9(11(17)15-8)10-12(18)16-13(14)19-10/h3-5H,2H2,1H3,(H,15,17)(H2,14,16,18)/b10-9-
- Stored Murcko scaffold
- S1[CH]N[CH]C1=C2[CH]Nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.468
- 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 · 3023867