Molecule card · MolClass #27466
26657981
26657981: 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
- 26657981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27466
- InChIKey
- ONFWNHLCKGVKGW-JCFRVBNTSA-N
- Canonical SMILES
- C=C1CCC(C)C(C)(CC=CC=C1(C(=O)O))CCC2=CCOC2(=O)
- Standard InChI
- InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)/b5-4-,17-6+
- Stored Murcko scaffold
- O1[CH]C(=CC1)CCC2CC=CC=C[CH]CCC2
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
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.289
- 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 · 26657981