Structure of molecule 41969

Molecule card · MolClass #41969

24824820

24824820: 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
24824820Mitochondrial Fusion · compound_name
MolClass ID
41969
InChIKey
PGFPOVGHTKOHCH-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN(C(=O)CN2CCc1ccccc12)C3=C(N)N(CC(C)C)C(=O)NC3(=O)
Standard InChI
InChI=1S/C22H31N5O3/c1-14(2)11-26(18(28)13-25-10-9-16-7-5-6-8-17(16)25)19-20(23)27(12-15(3)4)22(30)24-21(19)29/h5-8,14-15H,9-13,23H2,1-4H3,(H,24,29,30)
Stored Murcko scaffold
[N]1[CH]N[CH]C([N][CH]CN2c3ccccc3CC2)=C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
98.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.478
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 · 24824820