Molecule card · MolClass #26677
26660252
26660252: 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
- 26660252Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26677
- InChIKey
- CCGSXAGOXGTTEN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc4oc1c(O)ncnc1c4(c3CC(C)(C)OCc23)
- Standard InChI
- InChI=1S/C15H15N3O3/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)18-7)13(19)17-6-16-11/h6H,4-5H2,1-3H3,(H,16,17,19)
- Stored Murcko scaffold
- n1cnc2c(oc3ncc4c(c32)CCOC4)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.761
- 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 · 26660252