Molecule card · MolClass #50714
17503970
17503970: 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
- 17503970Mitochondrial Fusion · compound_name
- MolClass ID
- 50714
- InChIKey
- XQPOWFAQGLPBMX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2C=C(C(=O)Oc2(c1))c4nc3c5ccccc5(CCc3s4)
- Standard InChI
- InChI=1S/C20H13NO3S/c22-13-7-5-12-9-15(20(23)24-16(12)10-13)19-21-18-14-4-2-1-3-11(14)6-8-17(18)25-19/h1-5,7,9-10,22H,6,8H2
- Stored Murcko scaffold
- n1c(sc2c1-c3ccccc3CC2)C=4[CH]Oc5ccccc5C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.048
- 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 · 17503970