Molecule card · MolClass #28488
17402232
17402232: 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
- 17402232Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28488
- InChIKey
- ZFFLMXFLQCQDAX-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC=2C=NN(c1ccc(C)cc1)C(=O)C=2Cl
- Standard InChI
- InChI=1S/C14H14ClN3O/c1-3-8-16-12-9-17-18(14(19)13(12)15)11-6-4-10(2)5-7-11/h3-7,9,16H,1,8H2,2H3
- 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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.364
- 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 · 17402232