Molecule card · MolClass #52517

844513

844513: 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: 844513Mitochondrial Fusion · compound_name
MolClass ID: 52517
InChIKey: QJIXYRIRVTXTHA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)c4cc(C)sc4(NC(=O)CN2CCN(CC2)C(=O)c3ccco3)
Standard InChI: InChI=1S/C24H25N3O4S/c1-16-5-7-18(8-6-16)22(29)19-14-17(2)32-23(19)25-21(28)15-26-9-11-27(12-10-26)24(30)20-4-3-13-31-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28)
Stored Murcko scaffold: o1cccc1[CH]N2CCN(C[CH]Nc3sccc3[CH]c4ccccc4)CC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.268; 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 · 844513