Molecule card · MolClass #30536
14721294
14721294: 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
- 14721294Antifungal Pump Inhibitors · compound_name14721294Mitochondrial Fusion · compound_name
- MolClass ID
- 30536
- InChIKey
- MXXBBRWOXKNIBO-UHFFFAOYSA-N
- Canonical SMILES
- CC5(C)(OC(=O)N(c1ccccc1)C45(C=Cc3c(ccc2ccccc23)O4))
- Standard InChI
- InChI=1S/C23H19NO3/c1-22(2)23(24(21(25)27-22)17-9-4-3-5-10-17)15-14-19-18-11-7-6-8-16(18)12-13-20(19)26-23/h3-15H,1-2H3
- Stored Murcko scaffold
- O1[CH]N(c2ccccc2)C3(Oc4ccc5ccccc5c4C=C3)C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.466
- 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 · 14721294
Mitochondrial Fusion
Dataset #19 · 14721294