Molecule card · MolClass #30454
22410883
22410883: 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
- 22410883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30454
- InChIKey
- OACHOJHCRKMHAK-QJOMJCCJSA-N
- Canonical SMILES
- CC2(C)(CC(O)=C(C(=O)Cc1ccccc1)C(C2)=NCCCCCC(=O)O)
- Standard InChI
- InChI=1S/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,25H,4,7-8,11-15H2,1-2H3,(H,26,27)/b23-17-
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]C=2[CH]CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.87
- 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 · 22410883