Molecule card · MolClass #44264

7970937

7970937: 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: 7970937Mitochondrial Fusion · compound_name
MolClass ID: 44264
InChIKey: DTJCLBXZBRYVHR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)c3nc(C(N)=O)c4nc(O)n(c2cccc(C)c2)c4(n3)
Standard InChI: InChI=1S/C21H19N5O4/c1-11-5-4-6-12(9-11)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-8-7-13(29-2)10-15(14)30-3/h4-10H,1-3H3,(H2,22,27)(H,24,28)
Stored Murcko scaffold: n1cc2ncn(-c3ccccc3)c2nc1-c4ccccc4

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.

136112-70-4#8337
4245346#35432
4242477#35444
7971355#38585
7971814#39670
7971929#41889
7970578#44889

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.98; 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 · 7970937