Molecule card · MolClass #49374

24810033

24810033: 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: 24810033Mitochondrial Fusion · compound_name
MolClass ID: 49374
InChIKey: GDYNILYLBAKRLE-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)(C)Nc2ccc(cc12)N=O
Standard InChI: InChI=1S/C12H16N2O/c1-8-7-12(2,3)13-11-5-4-9(14-15)6-10(8)11/h4-6,8,13H,7H2,1-3H3
Stored Murcko scaffold: c1ccc2c(c1)NCCC2

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.

21738-42-1#7648
6602921#9833
1200376#17334
1984903#17488
ZINC19437981#23664
17504043#25823
17504044#26783
26664898#28539
859822#29085
3715446#29519
24795368#29906
17504046#37169
7972913#37542
857933#38799
24811422#38863
14721002#46900

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 204.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.793; 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 · 24810033