Molecule card · MolClass #47975

24831131

24831131: 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: 24831131Mitochondrial Fusion · compound_name
MolClass ID: 47975
InChIKey: NUAGXUJVJWBMOC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2nn(cc2(N))c3ccccc3
Standard InChI: InChI=1S/C16H15N3O/c1-20-14-9-7-12(8-10-14)16-15(17)11-19(18-16)13-5-3-2-4-6-13/h2-11H,17H2,1H3
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)-c3ccccc3

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.

1913594#12469
2061271#16078
2061317#17059
1186021#17995
4264043#30008
17505331#35097
24831907#45588
24826682#47564
24828629#48991
22403296#50218
17415897#50863
KM 04991#80518
SP 01076#81366
CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#152653
COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#153225
CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1#153333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.444; 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 · 24831131