Molecule card · MolClass #40081
17402271
17402271: 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
- 17402271Mitochondrial Fusion · compound_name
- MolClass ID
- 40081
- InChIKey
- IGAGHFBUXFBSAK-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(c1)Oc3nc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C17H11FN2O/c18-12-5-3-6-13(11-12)21-17-16-9-4-10-20(16)15-8-2-1-7-14(15)19-17/h1-11H
- Stored Murcko scaffold
- n1c(Oc2ccccc2)c3cccn3c4ccccc14
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.492
- 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 · 17402271