Molecule card · MolClass #31873
17412429
17412429: 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
- 17412429Antifungal Pump Inhibitors · compound_name17412429Mitochondrial Fusion · compound_name
- MolClass ID
- 31873
- InChIKey
- LDQXAOQVUJRIDO-NGYBGAFCSA-N
- Canonical SMILES
- Oc4c(C=NN2C(=O)C3C1C=CC(C1)C3(C2(=O)))cc(cc4[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C16H12BrN3O5/c17-10-4-9(14(21)11(5-10)20(24)25)6-18-19-15(22)12-7-1-2-8(3-7)13(12)16(19)23/h1-2,4-8,12-13,21H,3H2/b18-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]C3C4C=CC(C4)C3[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.6
- 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 · 17412429
Mitochondrial Fusion
Dataset #19 · 17412429