Molecule card · MolClass #32577
24798650
24798650: 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
- 24798650Antifungal Pump Inhibitors · compound_name24798650Mitochondrial Fusion · compound_name
- MolClass ID
- 32577
- InChIKey
- FYQKYHDWTFLVLN-FCHUYYIVSA-N
- Canonical SMILES
- Cc3cccn4c(CNC2CCCCC2(c1ccccc1))c(nc34)C(=O)N5CCOCC5
- Standard InChI
- InChI=1S/C26H32N4O2/c1-19-8-7-13-30-23(24(28-25(19)30)26(31)29-14-16-32-17-15-29)18-27-22-12-6-5-11-21(22)20-9-3-2-4-10-20/h2-4,7-10,13,21-22,27H,5-6,11-12,14-18H2,1H3/t21-,22+/m0/s1
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CNC4CCCCC4c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.115
- 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 · 24798650
Mitochondrial Fusion
Dataset #19 · 24798650