Molecule card · MolClass #46243

14722081

14722081: 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: 14722081Mitochondrial Fusion · compound_name
MolClass ID: 46243
InChIKey: NMMCECJORDDLGS-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(n1)c2cccs2)c3cnc4ccccc4(c3)
Standard InChI: InChI=1S/C24H27N7O2S/c1-5-19(23(33)26-24(2,3)4)31(17-13-16-9-6-7-10-18(16)25-14-17)21(32)15-30-28-22(27-29-30)20-11-8-12-34-20/h6-14,19H,5,15H2,1-4H3,(H,26,33)
Stored Murcko scaffold: n1nn(nc1-c2sccc2)C[CH][N]c3cnc4ccccc4c3

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.679; 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 · 14722081