Molecule card · MolClass #31124
14738506
14738506: 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
- 14738506Antifungal Pump Inhibitors · compound_name14738506Mitochondrial Fusion · compound_name
- MolClass ID
- 31124
- InChIKey
- FBUCNFYRNZPJRX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ncc1COC(C)(C)OCc1c3(OC(=O)c2ccc(cc2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C18H18N2O6/c1-11-16(15-10-25-18(2,3)24-9-13(15)8-19-11)26-17(21)12-4-6-14(7-5-12)20(22)23/h4-8H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1cc(O[CH]c2ccccc2)c3c(c1)COCOC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 14738506
Mitochondrial Fusion
Dataset #19 · 14738506