Molecule card · MolClass #32868
24799247
24799247: 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
- 24799247Antifungal Pump Inhibitors · compound_name24799247Mitochondrial Fusion · compound_name
- MolClass ID
- 32868
- InChIKey
- ZXIUAOQLCBGGPM-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc(CN3CCN(Cc1ccc(cc1)n2cccn2)CC3(CCO))n4
- Standard InChI
- InChI=1S/C23H29N5O/c1-19-4-2-5-21(25-19)17-27-14-13-26(18-23(27)10-15-29)16-20-6-8-22(9-7-20)28-12-3-11-24-28/h2-9,11-12,23,29H,10,13-18H2,1H3
- Stored Murcko scaffold
- n1ccccc1CN2CCN(Cc3ccc(cc3)-n4nccc4)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.105
- 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 · 24799247
Mitochondrial Fusion
Dataset #19 · 24799247