Molecule card · MolClass #27975
7970695
7970695: 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
- 7970695Antifungal Pump Inhibitors · compound_name7970695Mitochondrial Fusion · compound_name
- MolClass ID
- 27975
- InChIKey
- ZBOIONHPYBFHGA-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CSC3=NC=C(C(=O)NCc1ccccn1)C(=O)N23
- Standard InChI
- InChI=1S/C14H12N4O2S/c1-9-8-21-14-17-7-11(13(20)18(9)14)12(19)16-6-10-4-2-3-5-15-10/h2-5,7-8H,6H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2=CN=C3SC=CN3[CH]2
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.
- 4252126#48007
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.43
- 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 · 7970695
Mitochondrial Fusion
Dataset #19 · 7970695