Molecule card · MolClass #34841
22413430
22413430: 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
- 22413430Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34841
- InChIKey
- QQMLYYIAFWFJMV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)c2cn3cc(C)ccc3(n2)
- Standard InChI
- InChI=1S/C16H15N3O/c1-11-3-8-16-18-15(10-19(16)9-11)13-4-6-14(7-5-13)17-12(2)20/h3-10H,1-2H3,(H,17,20)
- Stored Murcko scaffold
- n1c(cn2ccccc12)-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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.817
- 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 · 22413430