Molecule card · MolClass #31430
49677952
49677952: 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
- 49677952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31430
- InChIKey
- FTEVQEDNQWHMKG-GZTJUZNOSA-N
- Canonical SMILES
- CCOc2cccc(C=NN1C(C)CCCC1(C))c2(O)
- Standard InChI
- InChI=1S/C16H24N2O2/c1-4-20-15-10-6-9-14(16(15)19)11-17-18-12(2)7-5-8-13(18)3/h6,9-13,19H,4-5,7-8H2,1-3H3/b17-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2CCCCC2
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
- 3
- 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
- 45.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 49677952