Molecule card · MolClass #29119
24786161
24786161: 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
- 24786161Antifungal Pump Inhibitors · compound_name24786161Mitochondrial Fusion · compound_name
- MolClass ID
- 29119
- InChIKey
- ZTVRSMCWPKVKKE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4ccnc4(CN3CCN(C2CCCC2)C(CCO)C3)
- Standard InChI
- InChI=1S/C22H32N4O2/c1-28-21-8-6-19(7-9-21)26-12-11-23-22(26)17-24-13-14-25(18-4-2-3-5-18)20(16-24)10-15-27/h6-9,11-12,18,20,27H,2-5,10,13-17H2,1H3
- Stored Murcko scaffold
- n1ccn(-c2ccccc2)c1CN3CCN(CC3)C4CCCC4
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
- 4
- 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
- 53.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.096
- 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 · 24786161
Mitochondrial Fusion
Dataset #19 · 24786161