Molecule card · MolClass #47890

844997

844997: 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: 844997Mitochondrial Fusion · compound_name
MolClass ID: 47890
InChIKey: YKAGDGJADXYJQG-UHFFFAOYSA-N
Canonical SMILES: C=CCn2c(NCCO)nc1c2(C(=O)N(C)C(=O)N1(C))
Standard InChI: InChI=1S/C12H17N5O3/c1-4-6-17-8-9(14-11(17)13-5-7-18)15(2)12(20)16(3)10(8)19/h4,18H,1,5-7H2,2-3H3,(H,13,14)
Stored Murcko scaffold: n1cnc2nc[nH]c2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.109; 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 · 844997