Molecule card · MolClass #39394
17412766
17412766: 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
- 17412766Mitochondrial Fusion · compound_name
- MolClass ID
- 39394
- InChIKey
- NTXWQPVPXPLLPV-IFRROFPPSA-N
- Canonical SMILES
- Oc5c(C=NN1C(=O)C2C4C=CC(C2(C1(=O)))C34(CC3))cc(cc5[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C18H14BrN3O5/c19-9-5-8(15(23)12(6-9)22(26)27)7-20-21-16(24)13-10-1-2-11(14(13)17(21)25)18(10)3-4-18/h1-2,5-7,10-11,13-14,23H,3-4H2/b20-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]C3C([CH]2)C4C=CC3C54CC5
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
- 432.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.374
- 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 · 17412766