Molecule card · MolClass #28382
24829040
24829040: 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
- 24829040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28382
- InChIKey
- IORFBQNZEZHGAZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc3C(O)Oc1c(cc(cc1Cl)Cl)c3(nc2(C))
- Standard InChI
- InChI=1S/C16H13Cl2NO4/c1-3-22-15(20)9-6-11-13(19-7(9)2)10-4-8(17)5-12(18)14(10)23-16(11)21/h4-6,16,21H,3H2,1-2H3
- Stored Murcko scaffold
- n1cccc2c1-c3ccccc3OC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.851
- 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 · 24829040