Molecule card · MolClass #51313
16952915
16952915: 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
- 16952915Mitochondrial Fusion · compound_name
- MolClass ID
- 51313
- InChIKey
- ZNYUHXNXWLSFHR-HRDZTEILSA-N
- Canonical SMILES
- O=C5Nc1ccccc1C5(=NN=CC=3CCC(=Cc2ccccc2)C=3N4CCOCC4)
- Standard InChI
- InChI=1S/C25H24N4O2/c30-25-23(21-8-4-5-9-22(21)27-25)28-26-17-20-11-10-19(16-18-6-2-1-3-7-18)24(20)29-12-14-31-15-13-29/h1-9,16-17H,10-15H2,(H,27,28,30)/b19-16-,26-17+
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=CC3=C(C(=Cc4ccccc4)CC3)N5CCOCC5
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
- 6
- 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
- 66.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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 · 16952915