Molecule card · MolClass #28689
26726490
26726490: 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
- 26726490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28689
- InChIKey
- DBKOZDXYQZKMBC-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccn2cc(nc2(c1))c3cc(no3)c4ccccc4
- Standard InChI
- InChI=1S/C18H15N3O/c1-2-13-8-9-21-12-16(19-18(21)10-13)17-11-15(20-22-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3
- Stored Murcko scaffold
- n1oc(cc1-c2ccccc2)-c3nc4ccccn4c3
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
- 1
- 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
- 43.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.831
- 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 · 26726490