Molecule card · MolClass #48337
17513374
17513374: 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
- 17513374Mitochondrial Fusion · compound_name
- MolClass ID
- 48337
- InChIKey
- BABKAYNXVYZGGU-OJJQZRKESA-N
- Canonical SMILES
- CC(=O)Oc1ccc(cc1)C(=O)C3C4C(=O)N(C(=O)C4(C2C=CC=NN23))c6cccc5ccccc56
- Standard InChI
- InChI=1S/C28H21N3O5/c1-16(32)36-19-13-11-18(12-14-19)26(33)25-24-23(22-10-5-15-29-31(22)25)27(34)30(28(24)35)21-9-4-7-17-6-2-3-8-20(17)21/h2-15,22-25H,1H3/t22-,23-,24-,25+/m0/s1
- Stored Murcko scaffold
- N1=CC=CC2N1C([CH]c3ccccc3)C4[CH]N([CH]C24)c5cccc6ccccc65
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.435
- 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 · 17513374