Molecule card · MolClass #27034
47194127
47194127: 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
- 47194127Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27034
- InChIKey
- FBHXHSRAOHUFMI-UHFFFAOYSA-N
- Canonical SMILES
- COC=2C=NN(c1cccc(c1)Cl)C(=O)C=2Cl
- Standard InChI
- InChI=1S/C11H8Cl2N2O2/c1-17-9-6-14-15(11(16)10(9)13)8-4-2-3-7(12)5-8/h2-6H,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.1 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.203
- 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 · 47194127