Molecule card · MolClass #31921
26670337
26670337: 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
- 26670337Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31921
- InChIKey
- DHBBAVJLHGWTLL-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(=O)c1ccc2c(c1)nn3c4ccc(cc4(COc23))Cl
- Standard InChI
- InChI=1S/C18H16ClN3O3/c1-24-7-6-20-17(23)11-2-4-14-15(9-11)21-22-16-5-3-13(19)8-12(16)10-25-18(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1c2ccccc2c3OCc4ccccc4-n13
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.
- 26725559#25670
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.09
- 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 · 26670337