Molecule card · MolClass #30332
24798384
24798384: 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
- 24798384Antifungal Pump Inhibitors · compound_name24798384Mitochondrial Fusion · compound_name
- MolClass ID
- 30332
- InChIKey
- HBVUCDMMUCCJSY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2cc(cn2)C(=O)N4CCCC(CO)(Cc3ccccc3(C))C4
- Standard InChI
- InChI=1S/C25H29N3O3/c1-19-8-3-4-9-20(19)14-25(18-29)12-7-13-27(17-25)24(30)21-15-26-28(16-21)22-10-5-6-11-23(22)31-2/h3-6,8-11,15-16,29H,7,12-14,17-18H2,1-2H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)[CH]N3CCCC(Cc4ccccc4)C3
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
- 67.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.849
- 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 · 24798384
Mitochondrial Fusion
Dataset #19 · 24798384