Molecule card · MolClass #30654
4258405
4258405: 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
- 4258405Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30654
- InChIKey
- QHQFOOVNQHEBGZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Nc1ccc3c(c1)ncn3(C2CCCCC2)
- Standard InChI
- InChI=1S/C16H21N3O2/c1-2-21-16(20)18-12-8-9-15-14(10-12)17-11-19(15)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3CCCCC3
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.
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
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.297
- 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 · 4258405