Molecule card · MolClass #32918
7964642
7964642: 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
- 7964642Antifungal Pump Inhibitors · compound_name7964642Mitochondrial Fusion · compound_name
- MolClass ID
- 32918
- InChIKey
- DGZPTRRDZBCQKW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c5nnc(N3C(=O)C=1Oc4ccccc4(C(=O)C=1C3(c2ccc(C)o2)))s5
- Standard InChI
- InChI=1S/C21H17N3O4S/c1-10(2)19-22-23-21(29-19)24-16(14-9-8-11(3)27-14)15-17(25)12-6-4-5-7-13(12)28-18(15)20(24)26/h4-10,16H,1-3H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]C=3Oc4ccccc4[CH]C3C2c5occc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.012
- 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 · 7964642
Mitochondrial Fusion
Dataset #19 · 7964642