Molecule card · MolClass #44476

17403310

17403310: 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: 17403310Mitochondrial Fusion · compound_name
MolClass ID: 44476
InChIKey: JVFILLADEGHKNM-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])Cn2ccnc2(CCl)
Standard InChI: InChI=1S/C13H14ClN3O3/c1-2-20-12-4-3-10(7-11(12)17(18)19)9-16-6-5-15-13(16)8-14/h3-7H,2,8-9H2,1H3
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
24809428#41092
14727074#41901
850834#42092
24806233#42268
24797587#42396
26719784#43300
24795729#43477
24812398#45856
14745184#46058
17507493#46107

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.679; 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 · 17403310