Molecule card · MolClass #44668

859747

859747: 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: 859747Mitochondrial Fusion · compound_name
MolClass ID: 44668
InChIKey: VZZJCGSEBCLFRP-UHFFFAOYSA-N
Canonical SMILES: CCCN1N=C(C=CC1(=O))Oc2nc(nc(n2)SC)N(C)C
Standard InChI: InChI=1S/C13H18N6O2S/c1-5-8-19-10(20)7-6-9(17-19)21-12-14-11(18(2)3)15-13(16-12)22-4/h6-7H,5,8H2,1-4H3
Stored Murcko scaffold: n1nc(Oc2ncncn2)ccc1

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.

1725386#17171
14722199#33842
858640#39936
4255405#41102
7972204#41197
24792574#44537
4258813#45597
14722194#47385
7968778#47568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 109.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.158; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 859747