Molecule card · MolClass #25908
17387075
17387075: 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
- 17387075Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25908
- InChIKey
- PQOFJFPDEMHQNW-UHFFFAOYSA-N
- Canonical SMILES
- CN1NC(=O)C(=C(C1(=O))Cl)Cl
- Standard InChI
- InChI=1S/C5H4Cl2N2O2/c1-9-5(11)3(7)2(6)4(10)8-9/h1H3,(H,8,10)
- Stored Murcko scaffold
- [N]1[CH]C=C[CH]N1
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.004 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.809
- 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 · 17387075