Molecule card · MolClass #40848

22412730

22412730: 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: 22412730Mitochondrial Fusion · compound_name
MolClass ID: 40848
InChIKey: INHHDECYXVWPQT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)Cc2c(C)nc(C)nc2(O)
Standard InChI: InChI=1S/C15H18N2O/c1-9-5-6-10(2)13(7-9)8-14-11(3)16-12(4)17-15(14)18/h5-7H,8H2,1-4H3,(H,16,17,18)
Stored Murcko scaffold: n1cncc(c1)Cc2ccccc2

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.

LOPAC 00642#1183
5355-16-8#8001
1526780#17228
17507684#45357
24801931#45436
24802217#47525
17506022#47620
26719882#47788
4259835#47895
17512811#50449
17512042#50506
17507177#50607
S 12164#80677
S 12161#81281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; 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 · 22412730