Molecule card · MolClass #38010
17512829
17512829: 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
- 17512829Mitochondrial Fusion · compound_name
- MolClass ID
- 38010
- InChIKey
- WTBRDNABGOHCQO-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccccc5(NC(=O)CN1C=Nc2c3cc4COC(C)(C)Cc4(nc3(oc2(C1(=O)))))
- Standard InChI
- InChI=1S/C23H22N4O4/c1-13-6-4-5-7-16(13)25-18(28)10-27-12-24-19-15-8-14-11-30-23(2,3)9-17(14)26-21(15)31-20(19)22(27)29/h4-8,12H,9-11H2,1-3H3,(H,25,28)
- Stored Murcko scaffold
- N1=CN([CH]c2oc3nc4c(cc3c12)COCC4)C[CH]Nc5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.083
- 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 · 17512829