Molecule card · MolClass #41102

4255405

4255405: 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: 4255405Mitochondrial Fusion · compound_name
MolClass ID: 41102
InChIKey: HDNKWBVUAPOQCJ-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(N)nc(n1)Oc2ccc(nn2)OCC
Standard InChI: InChI=1S/C11H15N7O2/c1-3-13-10-14-9(12)15-11(16-10)20-8-6-5-7(17-18-8)19-4-2/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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
7972204#41197
24792574#44537
859747#44668
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.528; 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 · 4255405