Structure of molecule 36594

Molecule card · MolClass #36594

17386372

17386372: 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
17386372Mitochondrial Fusion · compound_name
MolClass ID
36594
InChIKey
YCUDOMCVZKVKEI-UHFFFAOYSA-N
Canonical SMILES
CCOc1cc2c(C#N)c(nc(N)c2(c(N)n1))N3CCNCC3
Standard InChI
InChI=1S/C15H19N7O/c1-2-23-11-7-9-10(8-16)15(22-5-3-19-4-6-22)21-14(18)12(9)13(17)20-11/h7,19H,2-6H2,1H3,(H2,17,20)(H2,18,21)
Stored Murcko scaffold
n1ccc2cc(ncc2c1)N3CCNCC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
126.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.856
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 · 17386372