Molecule card · MolClass #27589
24708088
24708088: 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
- 24708088Antifungal Pump Inhibitors · compound_name24708088Mitochondrial Fusion · compound_name
- MolClass ID
- 27589
- InChIKey
- BYVINHSPJLKANF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)n5cc(c3cnc(CNC(=O)C(C)(c1ccccc1)c2ccccc2)o3)c4ccccc45
- Standard InChI
- InChI=1S/C30H27N3O4/c1-3-36-29(35)33-20-24(23-16-10-11-17-25(23)33)26-18-31-27(37-26)19-32-28(34)30(2,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-18,20H,3,19H2,1-2H3,(H,32,34)
- Stored Murcko scaffold
- n1cc(oc1CN[CH]C(c2ccccc2)c3ccccc3)C4=C[N]c5ccccc54
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.155
- 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 · 24708088
Mitochondrial Fusion
Dataset #19 · 24708088