Molecule card · MolClass #42423

7967226

7967226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7967226Mitochondrial Fusion · compound_name
MolClass ID: 42423
InChIKey: NUBPIJYCSUKMMB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)n2cc3C(=O)N(C)C(=O)N(C)c3(c2)
Standard InChI: InChI=1S/C16H17N3O2/c1-10-5-11(2)7-12(6-10)19-8-13-14(9-19)17(3)16(21)18(4)15(13)20/h5-9H,1-4H3
Stored Murcko scaffold: n1cnc2cn(cc2c1)-c3ccccc3

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.

648214#11083
860034#36704
864019#40250
864103#42433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.708; 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 · 7967226