Molecule card · MolClass #39037
24820894
24820894: 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
- 24820894Mitochondrial Fusion · compound_name
- MolClass ID
- 39037
- InChIKey
- VOICWFJSMQWBJD-ZSOIEALJSA-N
- Canonical SMILES
- Cc3cc(c2ccc(C=C1C(C)=C(C#N)C(=O)NC1(=O))o2)c(cc3(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H15N3O5/c1-10-6-15(17(23(26)27)7-11(10)2)18-5-4-13(28-18)8-14-12(3)16(9-21)20(25)22-19(14)24/h4-8H,1-3H3,(H,22,24,25)/b14-8-
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3C=C[CH]N[CH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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 · 24820894