Structure of molecule 39511

Molecule card · MolClass #39511

3717110

3717110: 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
3717110Mitochondrial Fusion · compound_name
MolClass ID
39511
InChIKey
VTNZUROOVLDITC-UHFFFAOYSA-N
Canonical SMILES
COc1cc2c(C#N)c(nc(N)c2(c(N)n1))N3CCCCC3
Standard InChI
InChI=1S/C15H18N6O/c1-22-11-7-9-10(8-16)15(21-5-3-2-4-6-21)20-14(18)12(9)13(17)19-11/h7H,2-6H2,1H3,(H2,17,19)(H2,18,20)
Stored Murcko scaffold
n1ccc2cc(ncc2c1)N3CCCCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
114.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.893
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 · 3717110