Molecule card · MolClass #1402
Ungerine nitrate
Ungerine nitrate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Ungerine nitrateFlucanozole Synergizer · compound_name56463060Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1402
- InChIKey
- DITOENWBJBNZSL-ORBLICNNSA-N
- Canonical SMILES
- COC2C=C1CCN(C)C1C3c4cc5OCOc5(cc4(C(=O)OC23))
- Standard InChI
- InChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15?,16+,17+/m0/s1
- Stored Murcko scaffold
- O1[CH]c2cc3OCOc3cc2C4C1CC=C5CCNC54
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.93
- 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.
Flucanozole Synergizer
Dataset #3 · Ungerine nitrate
Antifungal Pump Inhibitors
Dataset #18 · 56463060