Structure of molecule 39299

Molecule card · MolClass #39299

24822899

24822899: 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
24822899Mitochondrial Fusion · compound_name
MolClass ID
39299
InChIKey
FIEPATZCLFAOOE-UHFFFAOYSA-N
Canonical SMILES
Cn1cc(c(n1)C(=O)NNC(=O)c2ccc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C12H9ClN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-11(20)7-3-2-6(18(22)23)4-8(7)13/h2-5H,1H3,(H,14,20)(H,15,21)
Stored Murcko scaffold
n1[nH]ccc1[CH]NN[CH]c2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
162.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.246
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 · 24822899