Molecule card · MolClass #35314
14729663
14729663: 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
- 14729663Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35314
- InChIKey
- NKMMLGMIDJCVOQ-UHFFFAOYSA-N
- Canonical SMILES
- CNCc2ccccc2(OCC(=O)Nc1ccccc1)
- Standard InChI
- InChI=1S/C16H18N2O2/c1-17-11-13-7-5-6-10-15(13)20-12-16(19)18-14-8-3-2-4-9-14/h2-10,17H,11-12H2,1H3,(H,18,19)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.187
- 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 · 14729663