Molecule card · MolClass #40489
865467
865467: 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
- 865467Mitochondrial Fusion · compound_name
- MolClass ID
- 40489
- InChIKey
- HIRSGRKIBRGGJX-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC=2OC(N)=C(C#N)C(Cc1ccccc1)C=2C(=O)N3(C)
- Standard InChI
- InChI=1S/C18H17N3O2/c1-11-8-15-16(18(22)21(11)2)13(14(10-19)17(20)23-15)9-12-6-4-3-5-7-12/h3-8,13H,9,20H2,1-2H3
- Stored Murcko scaffold
- n1ccc2OC=CC(c2c1)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.626
- 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 · 865467