Structure of molecule 38785

Molecule card · MolClass #38785

22413178

22413178: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22413178Mitochondrial Fusion · compound_name
MolClass ID
38785
InChIKey
KPODHMIQZCJGEW-UHFFFAOYSA-N
Canonical SMILES
Cc3nn(CC(=O)NCc1ccc(cc1)n2cccn2)c(C)c3[N+](=O)[O-]
Standard InChI
InChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)18-10-14-4-6-15(7-5-14)21-9-3-8-19-21/h3-9H,10-11H2,1-2H3,(H,18,24)
Stored Murcko scaffold
n1cccn1-c2ccc(cc2)CN[CH]Cn3nccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
107.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.254
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 · 22413178