Molecule card · MolClass #29607
14732548
14732548: 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
- 14732548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29607
- InChIKey
- IXXTZXFVDRBURD-SRZZPIQSSA-N
- Canonical SMILES
- O=C(ON=CC=2CCc1ccccc1C=2Cl)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H13ClFNO2/c19-17-14(6-5-12-3-1-2-4-16(12)17)11-21-23-18(22)13-7-9-15(20)10-8-13/h1-4,7-11H,5-6H2/b21-11+
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CC2=Cc3ccccc3CC2
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
- 1
- 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
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.753 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.221
- 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 · 14732548