Molecule card · MolClass #40145
17401549
17401549: 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
- 17401549Mitochondrial Fusion · compound_name
- MolClass ID
- 40145
- InChIKey
- RZXFEJQTFGXPQQ-UZLDWMDBSA-N
- Canonical SMILES
- O=C(c1cccs1)C5C4C(=O)N(Cc2ccc3OCOc3(c2))C(=O)C4C6c7ccccc7(C=CN56)
- Standard InChI
- InChI=1S/C27H20N2O5S/c30-25(20-6-3-11-35-20)24-22-21(23-17-5-2-1-4-16(17)9-10-28(23)24)26(31)29(27(22)32)13-15-7-8-18-19(12-15)34-14-33-18/h1-12,21-24H,13-14H2/t21-,22+,23?,24-/m0/s1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3[CH]C4C([CH]c5sccc5)N6C=Cc7ccccc7C6C4[CH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.943
- 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 · 17401549