Molecule card · MolClass #26399
49645476
49645476: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49645476Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26399
- InChIKey
- CBDRSGPKRVCOOT-MVOBDAQNSA-N
- Canonical SMILES
- CC(=Cc1ccccc1)CC3=C(C)C2(CC2)C4(C)(OC(=O)OC4(C3(=CCO)))
- Standard InChI
- InChI=1S/C23H26O4/c1-15(13-17-7-5-4-6-8-17)14-19-16(2)23(10-11-23)22(3)20(18(19)9-12-24)26-21(25)27-22/h4-9,13,20,24H,10-12,14H2,1-3H3/b15-13+,18-9-/t20-,22-/m0/s1
- Stored Murcko scaffold
- O1[CH]OC2C1[CH]C(=CC32CC3)CC=Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.946
- 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 · 49645476