Molecule card · MolClass #52453

852503

852503: 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: 852503Mitochondrial Fusion · compound_name
MolClass ID: 52453
InChIKey: JVQJAESWJNHISG-UHFFFAOYSA-N
Canonical SMILES: Cc4nn(c1ccccc1)c3c4(cc(C(=O)N(Cc2ccco2)C(C)C(=O)NC(C)(C)C)s3)
Standard InChI: InChI=1S/C25H28N4O3S/c1-16-20-14-21(33-24(20)29(27-16)18-10-7-6-8-11-18)23(31)28(15-19-12-9-13-32-19)17(2)22(30)26-25(3,4)5/h6-14,17H,15H2,1-5H3,(H,26,30)
Stored Murcko scaffold: n1cc2cc(sc2n1-c3ccccc3)[CH][N]Cc4occc4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.624; 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 · 852503