Molecule card · MolClass #34851
22410251
22410251: 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
- 22410251Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34851
- InChIKey
- XMYYNSCXRSWGEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)c1ccc(cc1)c2ccccc2)OCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C22H18ClNO3/c23-20-12-6-16(7-13-20)15-27-21(25)14-24-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,24,26)
- Stored Murcko scaffold
- O([CH]CN[CH]c1ccc(cc1)-c2ccccc2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.837 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.402
- 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 · 22410251