Molecule card · MolClass #33406
24799726
24799726: 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
- 24799726Antifungal Pump Inhibitors · compound_name24799726Mitochondrial Fusion · compound_name
- MolClass ID
- 33406
- InChIKey
- JBUNRZLMPXYWAU-MTHXSQLBSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C(=O)c5nc2ccc(cn2c5(CNCCC4CC3C=CC4(C3)))Cl
- Standard InChI
- InChI=1S/C24H31ClN4O2/c1-15-12-28(13-16(2)31-15)24(30)23-21(29-14-20(25)5-6-22(29)27-23)11-26-8-7-19-10-17-3-4-18(19)9-17/h3-6,14-19,26H,7-13H2,1-2H3/t15-,16+,17-,18+,19-/m1/s1
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CNCCC4CC5C=CC4C5
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
- 58.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.982 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.031
- 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 · 24799726
Mitochondrial Fusion
Dataset #19 · 24799726