Molecule card · MolClass #33436
51088000
51088000: 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
- 51088000Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33436
- InChIKey
- YYXWQHVFDWLTTH-WUXMJOGZSA-N
- Canonical SMILES
- O=C3C(=Cc1cccnc1)Cc2ccc(cc23)Cl
- Standard InChI
- InChI=1S/C15H10ClNO/c16-13-4-3-11-7-12(15(18)14(11)8-13)6-10-2-1-5-17-9-10/h1-6,8-9H,7H2/b12-6+
- Stored Murcko scaffold
- n1cccc(c1)C=C2[CH]c3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.699 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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 · 51088000