Molecule card · MolClass #31030
24822984
24822984: 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
- 24822984Antifungal Pump Inhibitors · compound_name24822984Mitochondrial Fusion · compound_name
- MolClass ID
- 31030
- InChIKey
- DVDFLLKLJIJBHO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=CN(NC(=O)Cn1nc(c(c1(C))Br)[N+](=O)[O-])C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C17H14BrN5O6/c1-9-14(18)15(23(27)28)20-21(9)8-13(24)19-22-7-12(17(26)29-2)10-5-3-4-6-11(10)16(22)25/h3-7H,8H2,1-2H3,(H,19,24)
- Stored Murcko scaffold
- n1cccn1C[CH]NN2C=Cc3ccccc3[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.875
- 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 · 24822984
Mitochondrial Fusion
Dataset #19 · 24822984