Molecule card · MolClass #25632
3714292
3714292: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714292Antifungal Pump Inhibitors · compound_name3714292Mitochondrial Fusion · compound_name
- MolClass ID
- 25632
- InChIKey
- JDBZBNYMHJEZNB-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CSC3=C(C#N)C(=O)C=1CCCC=1N23
- Standard InChI
- InChI=1S/C12H10N2OS/c1-7-6-16-12-9(5-13)11(15)8-3-2-4-10(8)14(7)12/h6H,2-4H2,1H3
- Stored Murcko scaffold
- S1C=CN2C1=C[CH]C3=C2CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3714292
Mitochondrial Fusion
Dataset #19 · 3714292