Molecule card · MolClass #33225
24786153
24786153: 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
- 24786153Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33225
- InChIKey
- CYNMYIHOESHEFA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(O1)C(=O)N2CCCC(C2)C(=O)c3cccc(c3)Cl)
- Standard InChI
- InChI=1S/C20H22ClNO4/c1-20(2)11-16(23)10-17(26-20)19(25)22-8-4-6-14(12-22)18(24)13-5-3-7-15(21)9-13/h3,5,7,9-10,14H,4,6,8,11-12H2,1-2H3
- Stored Murcko scaffold
- O1C(=C[CH]CC1)[CH]N2CCCC([CH]c3ccccc3)C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.032
- 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 · 24786153