Molecule card · MolClass #43225

24798357

24798357: 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: 24798357Mitochondrial Fusion · compound_name
MolClass ID: 43225
InChIKey: PYCPGEWDUQFUDF-UHFFFAOYSA-N
Canonical SMILES: Cn4ccnc4(CN(C)C(=O)CC3C(=O)NCCN3(CC(c1ccccc1)c2ccccc2))
Standard InChI: InChI=1S/C26H31N5O2/c1-29-15-13-27-24(29)19-30(2)25(32)17-23-26(33)28-14-16-31(23)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,15,22-23H,14,16-19H2,1-2H3,(H,28,33)
Stored Murcko scaffold: n1cc[nH]c1C[N][CH]CC2[CH]NCCN2CC(c3ccccc3)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: 6; 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: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.922; 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 · 24798357