Structure of molecule 37796

Molecule card · MolClass #37796

24821811

24821811: 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
24821811Mitochondrial Fusion · compound_name
MolClass ID
37796
InChIKey
QILCPVWZWZOWMM-UHFFFAOYSA-N
Canonical SMILES
N#Cc1cnn2ccc(nc12)c3cc(ccc3[N+](=O)[O-])N4CCOCC4
Standard InChI
InChI=1S/C17H14N6O3/c18-10-12-11-19-22-4-3-15(20-17(12)22)14-9-13(1-2-16(14)23(24)25)21-5-7-26-8-6-21/h1-4,9,11H,5-8H2
Stored Murcko scaffold
n1ccc2nc(ccn12)-c3cccc(c3)N4CCOCC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
109.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.03
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 · 24821811