Molecule card · MolClass #25804
24820130
24820130: 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
- 24820130Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25804
- InChIKey
- KQCKIHATEJZECF-UHFFFAOYSA-N
- Canonical SMILES
- [O-]c2n[n+](cc1ccccc12)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C14H8Cl2N2O/c15-10-5-6-13(12(16)7-10)18-8-9-3-1-2-4-11(9)14(19)17-18/h1-8H
- Stored Murcko scaffold
- n1cc2ccccc2c[n+]1-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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.005
- 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 · 24820130