Structure of molecule 40728

Molecule card · MolClass #40728

14726466

14726466: 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
14726466Mitochondrial Fusion · compound_name
MolClass ID
40728
InChIKey
RTVXTXYUNUCADF-UHFFFAOYSA-N
Canonical SMILES
CC(c1ccccc1(F))n2cc(nn2)C(=O)NCCCn3ccnc3
Standard InChI
InChI=1S/C17H19FN6O/c1-13(14-5-2-3-6-15(14)18)24-11-16(21-22-24)17(25)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-13H,4,7,9H2,1H3,(H,20,25)
Stored Murcko scaffold
n1ccn(c1)CCCN[CH]c2nnn(c2)Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
77.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.189
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 · 14726466