Molecule card · MolClass #26287
26725262
26725262: 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
- 26725262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26287
- InChIKey
- DMYMNQPXICHRGS-OEHPVWETSA-N
- Canonical SMILES
- CC3CC1OC(=O)C2(C)(C1C(OC2(C)(O))C4(C)(C(=O)CCC34))
- Standard InChI
- InChI=1S/C17H24O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h8-10,12-13,20H,5-7H2,1-4H3/t8-,9-,10+,12-,13-,15+,16+,17?/m1/s1
- Stored Murcko scaffold
- O1[CH]C2COC3C4[CH]CCC4CCC1C23
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.82
- 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 · 26725262