Molecule card · MolClass #41092

24809428

24809428: 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: 24809428Mitochondrial Fusion · compound_name
MolClass ID: 41092
InChIKey: DTKUADYOSMPHLP-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c(NCCO)n2(Cc1ccccc1))[N+](=O)[O-]
Standard InChI: InChI=1S/C13H16N4O3/c1-10-15-13(17(19)20)12(14-7-8-18)16(10)9-11-5-3-2-4-6-11/h2-6,14,18H,7-9H2,1H3
Stored Murcko scaffold: n1ccn(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 00953#527
Etomidate#1967
Ozagrel hydrochloride#2041
4238-71-5#3233
170616#11190
103190575#25399
24821065#30484
24785734#30937
24801437#37830
24789541#38733
14727074#41901
850834#42092
24806233#42268
24797587#42396
26719784#43300
24795729#43477
17403310#44476
24812398#45856
14745184#46058
17507493#46107

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.874; 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 · 24809428