Molecule card · MolClass #36422
864051
864051: 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
- 864051Mitochondrial Fusion · compound_name
- MolClass ID
- 36422
- InChIKey
- XLFNYHYQPWIONB-QXULXFAOSA-N
- Canonical SMILES
- O=C1NC(=O)C4C1C(C(=O)c2cccs2)N5C=Cc3ccccc3C45
- Standard InChI
- InChI=1S/C19H14N2O3S/c22-17(12-6-3-9-25-12)16-14-13(18(23)20-19(14)24)15-11-5-2-1-4-10(11)7-8-21(15)16/h1-9,13-16H,(H,20,23,24)/t13-,14+,15?,16-/m0/s1
- Stored Murcko scaffold
- s1cccc1[CH]C2N3C=Cc4ccccc4C3C5[CH]N[CH]C25
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.602
- 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 · 864051