Structure of molecule 36935

Molecule card · MolClass #36935

24796345

24796345: 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
24796345Mitochondrial Fusion · compound_name
MolClass ID
36935
InChIKey
DPGVBDULXJAGPN-UHFFFAOYSA-N
Canonical SMILES
O=C(Cn1cc(cn1)[N+](=O)[O-])NCc2ccc(cc2)n3cccn3
Standard InChI
InChI=1S/C15H14N6O3/c22-15(11-19-10-14(9-18-19)21(23)24)16-8-12-2-4-13(5-3-12)20-7-1-6-17-20/h1-7,9-10H,8,11H2,(H,16,22)
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
326.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.837
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 · 24796345