Molecule card · MolClass #48599
14745325
14745325: 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
- 14745325Mitochondrial Fusion · compound_name
- MolClass ID
- 48599
- InChIKey
- ACYQQEYVOTUDSR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC1OC(C(O)C1(F))n5cnc2c5(ncnc2N(C(=O)c3ccccc3)C(=O)c4ccccc4))c6ccccc6
- Standard InChI
- InChI=1S/C31H24FN5O6/c32-23-22(16-42-31(41)21-14-8-3-9-15-21)43-30(25(23)38)36-18-35-24-26(36)33-17-34-27(24)37(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20/h1-15,17-18,22-23,25,30,38H,16H2
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC(CO[CH]c4ccccc4)CC3)c1N([CH]c5ccccc5)[CH]c6ccccc6
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 581.552 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.453
- 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 · 14745325