Molecule card · MolClass #39575

17409857

17409857: 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: 17409857Mitochondrial Fusion · compound_name
MolClass ID: 39575
InChIKey: INVSRAALTRUHNT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))n2c(C)nnc2(O)
Standard InChI: InChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15)
Stored Murcko scaffold: n1ncn(c1)-c2ccccc2

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.

2063494#15917
1907901#16141
856688#27199
24836247#27809
26726419#28566
24797234#30230
17410287#30624
14729763#30722
24818789#30854
24806178#32750
24821242#33159
24821961#33466
856774#36869
24822010#39561
14729915#39595
14733325#39643
849088#40761
14732043#40762
4254915#41891
24822028#42333

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.803; 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 · 17409857