Molecule card · MolClass #30973
7975268
7975268: 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
- 7975268Antifungal Pump Inhibitors · compound_name7975268Mitochondrial Fusion · compound_name
- MolClass ID
- 30973
- InChIKey
- DEYJBDRPDGBHKY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2C(O)=CC(=O)N=C2SC
- Standard InChI
- InChI=1S/C12H12N2O3S/c1-17-9-5-3-8(4-6-9)14-11(16)7-10(15)13-12(14)18-2/h3-7,16H,1-2H3
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.958
- 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 · 7975268
Mitochondrial Fusion
Dataset #19 · 7975268