Molecule card · MolClass #28066
24801204
24801204: 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
- 24801204Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28066
- InChIKey
- NKCVVZUBNFITEG-UHFFFAOYSA-N
- Canonical SMILES
- CC2(OCC(Cn1cncn1)O2)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C13H13Cl2N3O2/c1-13(11-3-2-9(14)4-12(11)15)19-6-10(20-13)5-18-8-16-7-17-18/h2-4,7-8,10H,5-6H2,1H3
- Stored Murcko scaffold
- n1cnn(c1)CC2OC(OC2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.491
- 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 · 24801204