Molecule card · MolClass #30581
858118
858118: 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
- 858118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30581
- InChIKey
- FYVZCKJFCRTEHO-LRWZQBHZSA-N
- Canonical SMILES
- CCC(C=C(O)c1cccnc1)=Nc2ccc(C)c(C)c2
- Standard InChI
- InChI=1S/C18H20N2O/c1-4-16(11-18(21)15-6-5-9-19-12-15)20-17-8-7-13(2)14(3)10-17/h5-12,21H,4H2,1-3H3/b18-11-,20-16+
- Stored Murcko scaffold
- n1cccc(c1)C=CC=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.
No other molecules currently have this stored 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.623
- 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 · 858118