Structure of molecule 41934

Molecule card · MolClass #41934

14738139

14738139: 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
14738139Mitochondrial Fusion · compound_name
MolClass ID
41934
InChIKey
MJDIHVWUVZJUMO-FBMGVBCBSA-N
Canonical SMILES
COc1ccc(cc1(OC))NC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])n3nnc2ccccc23
Standard InChI
InChI=1S/C18H14Cl3N5O4/c1-29-13-8-7-10(9-14(13)30-2)22-18(16(26(27)28)15(19)17(20)21)25-12-6-4-3-5-11(12)23-24-25/h3-9,22H,1-2H3/b18-16+
Stored Murcko scaffold
n1nn([CH]Nc2ccccc2)c3ccccc13

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
3
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
104.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.694 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.74
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 · 14738139