Molecule card · MolClass #44323

14743839

14743839: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14743839Mitochondrial Fusion · compound_name
MolClass ID: 44323
InChIKey: GNJUYLNPTSKMCK-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n2nc(nc2(n1))SCC(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C20H21N7O2S/c1-12-10-13(2)26-19(21-12)23-20(24-26)30-11-16(28)22-17-14(3)25(4)27(18(17)29)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H,22,28)
Stored Murcko scaffold: n1cccn2nc(nc12)SC[CH]NC3=CNN([CH]3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.904; 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 · 14743839