Molecule card · MolClass #46154
17509325
17509325: 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
- 17509325Mitochondrial Fusion · compound_name
- MolClass ID
- 46154
- InChIKey
- XBPPIZCVJOOGAQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N6C(=O)c3c2CCCc2sc3N(CC4=CC(=O)N5C=CC=CC5(=N4))C6(=O)
- Standard InChI
- InChI=1S/C26H22N4O3S/c1-15-9-10-18(12-16(15)2)30-24(32)23-19-6-5-7-20(19)34-25(23)29(26(30)33)14-17-13-22(31)28-11-4-3-8-21(28)27-17/h3-4,8-13H,5-7,14H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4c3sc5c4CCC5)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.302
- 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 · 17509325