Molecule card · MolClass #32593
24824607
24824607: 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
- 24824607Antifungal Pump Inhibitors · compound_name24824607Mitochondrial Fusion · compound_name
- MolClass ID
- 32593
- InChIKey
- FTMYHCWQEJUNGA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNC(=O)C1(C)(Oc2cccnc2(NC1(=O))))
- Standard InChI
- InChI=1S/C17H17N3O4/c1-17(16(22)20-14-13(24-17)8-5-9-18-14)15(21)19-10-11-6-3-4-7-12(11)23-2/h3-9H,10H2,1-2H3,(H,19,21)(H,18,20,22)
- Stored Murcko scaffold
- n1cccc2OC([CH]Nc12)[CH]NCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.163
- 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 · 24824607
Mitochondrial Fusion
Dataset #19 · 24824607