Molecule card · MolClass #28796
24799735
24799735: 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
- 24799735Antifungal Pump Inhibitors · compound_name24799735Mitochondrial Fusion · compound_name
- MolClass ID
- 28796
- InChIKey
- JNEKAGQHIPZQOT-ZCVJKFOLSA-N
- Canonical SMILES
- Cc4oc(nc4(CN3CCC(O)(c1ccccc1)C2CCCCC23))c5cccs5
- Standard InChI
- InChI=1S/C24H28N2O2S/c1-17-20(25-23(28-17)22-12-7-15-29-22)16-26-14-13-24(27,18-8-3-2-4-9-18)19-10-5-6-11-21(19)26/h2-4,7-9,12,15,19,21,27H,5-6,10-11,13-14,16H2,1H3/t19-,21-,24+/m0/s1
- Stored Murcko scaffold
- n1c(occ1CN2CCC(c3ccccc3)C4CCCCC24)-c5sccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.819
- 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 · 24799735
Mitochondrial Fusion
Dataset #19 · 24799735