Structure of molecule 36892

Molecule card · MolClass #36892

4241739

4241739: 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
4241739Mitochondrial Fusion · compound_name
MolClass ID
36892
InChIKey
AXTPHIGRLIBRCH-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)c3nnn(c3(CN1CCc2ccccc2(C1)))c4nonc4(N)
Standard InChI
InChI=1S/C18H21N7O3/c1-11(2)27-18(26)15-14(25(23-20-15)17-16(19)21-28-22-17)10-24-8-7-12-5-3-4-6-13(12)9-24/h3-6,11H,7-10H2,1-2H3,(H2,19,21)
Stored Murcko scaffold
n1nn(-c2nonc2)c(c1)CN3Cc4ccccc4CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
125.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.405 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.49
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 · 4241739