Molecule card · MolClass #31429
843546
843546: 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
- 843546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31429
- InChIKey
- RVCNDRYAQNLAET-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)N1c2ccc(cc2(C(C)=CC1(C)(C)))OC
- Standard InChI
- InChI=1S/C16H22N2O2/c1-6-17-15(19)18-14-8-7-12(20-5)9-13(14)11(2)10-16(18,3)4/h7-10H,6H2,1-5H3,(H,17,19)
- Stored Murcko scaffold
- [N]1c2ccccc2C=CC1
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
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.714
- 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 · 843546