Molecule card · MolClass #32096
24781359
24781359: 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
- 24781359Antifungal Pump Inhibitors · compound_name24781359Mitochondrial Fusion · compound_name
- MolClass ID
- 32096
- InChIKey
- ZYOGLHLKFUKDNH-UHFFFAOYSA-N
- Canonical SMILES
- CC=4N=C1CCCC(O)=C1C(c3cc(CN2CCOCC2)cs3)C=4C(=O)Nc5ccccc5
- Standard InChI
- InChI=1S/C26H29N3O3S/c1-17-23(26(31)28-19-6-3-2-4-7-19)25(24-20(27-17)8-5-9-21(24)30)22-14-18(16-33-22)15-29-10-12-32-13-11-29/h2-4,6-7,14,16,25,30H,5,8-13,15H2,1H3,(H,28,31)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)C(c3scc(c3)CN4CCOCC4)C5=CCCCC15
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.594 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.371
- 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 · 24781359
Mitochondrial Fusion
Dataset #19 · 24781359