Molecule card · MolClass #35362
7974415
7974415: 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
- 7974415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35362
- InChIKey
- WKSHIWOXAAIZJH-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(nc(n1)OC)NC34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C15H22N4O2/c1-20-13-16-12(17-14(18-13)21-2)19-15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,3-8H2,1-2H3,(H,16,17,18,19)
- Stored Murcko scaffold
- n1cnc(nc1)NC23CC4CC(CC(C4)C2)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.437
- 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 · 7974415