Molecule card · MolClass #26045
3714953
3714953: 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
- 3714953Antifungal Pump Inhibitors · compound_name3714953Mitochondrial Fusion · compound_name
- MolClass ID
- 26045
- InChIKey
- BPDUNZAPQSBJCQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=NN2C(=O)C(C)=NN=C2S3
- Standard InChI
- InChI=1S/C12H10N4OS/c1-7-3-5-9(6-4-7)10-15-16-11(17)8(2)13-14-12(16)18-10/h3-6H,1-2H3
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 3714953
Mitochondrial Fusion
Dataset #19 · 3714953