Molecule card · MolClass #32967
26661893
26661893: 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
- 26661893Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32967
- InChIKey
- POCZRLSDYXJPKB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2N=C(CC(=Nc2(c1))c3ccccc3)C(Cl)Cl
- Standard InChI
- InChI=1S/C17H14Cl2N2/c1-11-7-8-13-15(9-11)21-14(10-16(20-13)17(18)19)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
- Stored Murcko scaffold
- N1=CCC(=Nc2ccccc12)c3ccccc3
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
- 2
- 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
- 24.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.747
- 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 · 26661893