Molecule card · MolClass #29461
7974227
7974227: 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
- 7974227Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29461
- InChIKey
- NZNWXLBCYUWQDI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc2ccccc2(OCC(O)Cn1ccnc1(C))
- Standard InChI
- InChI=1S/C16H20N2O2/c1-3-6-14-7-4-5-8-16(14)20-12-15(19)11-18-10-9-17-13(18)2/h3-5,7-10,15,19H,1,6,11-12H2,2H3
- Stored Murcko scaffold
- n1ccn(c1)CCCOc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.639
- 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 · 7974227