Molecule card · MolClass #49155
24820969
24820969: 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
- 24820969Mitochondrial Fusion · compound_name
- MolClass ID
- 49155
- InChIKey
- PKDHLNHJZCXQST-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)[N+](=O)[O-])NNC(NC(=O)c2ccc(cc2)Br)=S
- Standard InChI
- InChI=1S/C16H13BrN4O5S/c17-11-3-1-10(2-4-11)15(23)18-16(27)20-19-14(22)9-26-13-7-5-12(6-8-13)21(24)25/h1-8H,9H2,(H,19,22)(H2,18,20,23,27)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NN[CH]N[CH]c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.523
- 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.
Mitochondrial Fusion
Dataset #19 · 24820969