Molecule card · MolClass #34012
24799981
24799981: 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
- 24799981Antifungal Pump Inhibitors · compound_name24799981Mitochondrial Fusion · compound_name
- MolClass ID
- 34012
- InChIKey
- UHIVXSGLSHBFRV-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C(=O)NCCN4(C(=O)CC3C(=O)NCCN3(CC(c1ccccc1)c2ccccc2)))
- Standard InChI
- InChI=1S/C26H32N4O3/c1-26(2)25(33)28-14-16-30(26)23(31)17-22-24(32)27-13-15-29(22)18-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,27,32)(H,28,33)
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)CN3CCN[CH]C3C[CH]N4C[CH]NCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 24799981
Mitochondrial Fusion
Dataset #19 · 24799981