Molecule card · MolClass #44472
3711630
3711630: 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
- 3711630Mitochondrial Fusion · compound_name
- MolClass ID
- 44472
- InChIKey
- WBHQNKPWADBVMH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1c5ccccc5(CN1c4c2c3CCCc3s4)
- Standard InChI
- InChI=1S/C16H12N2OS/c19-15-13-11-6-3-7-12(11)20-16(13)18-8-9-4-1-2-5-10(9)14(18)17-15/h1-2,4-5H,3,6-8H2
- Stored Murcko scaffold
- N=1[CH]c2c(sc3c2CCC3)N4C1c5ccccc5C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.136
- 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 · 3711630