Molecule card · MolClass #36940
3712573
3712573: 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
- 3712573Mitochondrial Fusion · compound_name
- MolClass ID
- 36940
- InChIKey
- DTVLQHDDWZXUBG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=CN=C3N(C1(=O))C=2CCCCC=2S3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C17H14FN3O2S/c18-11-7-5-10(6-8-11)15(22)20-12-9-19-17-21(16(12)23)13-3-1-2-4-14(13)24-17/h5-9H,1-4H2,(H,20,22)
- Stored Murcko scaffold
- N=1C=C([CH]N2C1SC3=C2CCCC3)N[CH]c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 3712573