Molecule card · MolClass #44889

7970578

7970578: 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: 7970578Mitochondrial Fusion · compound_name
MolClass ID: 44889
InChIKey: QWTUNGWDVDQHIW-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)c3nc(C(N)=O)c4nc(O)n(c2ccccc2(OC))c4(n3)
Standard InChI: InChI=1S/C21H19N5O3/c1-3-12-8-10-13(11-9-12)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(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
7970937#44264

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: 116.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.529; 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 · 7970578