Molecule card · MolClass #37329

17505058

17505058: 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: 17505058Mitochondrial Fusion · compound_name
MolClass ID: 37329
InChIKey: MKIPJMXZSCYPBN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N3C(=C(C#N)C(=O)NC23(CCCCC2))S
Standard InChI: InChI=1S/C17H19N3OS/c1-12-7-3-4-8-14(12)20-16(22)13(11-18)15(21)19-17(20)9-5-2-6-10-17/h3-4,7-8,22H,2,5-6,9-10H2,1H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]NC23CCCCC3

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.

17505326#36896
24794238#37314
17432064#37352
17505324#37361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.97; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17505058