Molecule card · MolClass #34137
85148898
85148898: 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
- 85148898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34137
- InChIKey
- XWPWTNYFPQWSGO-OAHLLOKOSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(=O)C=C(C2)c4ccnc3ccc(cc34)Cl
- Standard InChI
- InChI=1S/C22H18ClNO2/c1-26-19-5-2-14(3-6-19)15-10-16(12-18(25)11-15)20-8-9-24-22-7-4-17(23)13-21(20)22/h2-9,12-13,15H,10-11H2,1H3/t15-/m1/s1
- Stored Murcko scaffold
- n1ccc(c2ccccc12)C3=C[CH]CC(c4ccccc4)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.838 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 85148898