Molecule card · MolClass #31014
24809888
24809888: 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
- 24809888Antifungal Pump Inhibitors · compound_name24809888Mitochondrial Fusion · compound_name
- MolClass ID
- 31014
- InChIKey
- BPMBNZKZZFXDON-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2OC=C(C(=O)c2(c1))C4C(=C(C)N=C3CCCC(O)=C34)C(=O)OC5CCCC5
- Standard InChI
- InChI=1S/C26H27NO5/c1-14-10-11-21-17(12-14)25(29)18(13-31-21)23-22(26(30)32-16-6-3-4-7-16)15(2)27-19-8-5-9-20(28)24(19)23/h10-13,16,23,28H,3-9H2,1-2H3
- Stored Murcko scaffold
- N=1C=C([CH]OC2CCCC2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15
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.
- 24809731#41229
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.276
- 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 · 24809888
Mitochondrial Fusion
Dataset #19 · 24809888