Structure of molecule 51578

Molecule card · MolClass #51578

14735730

14735730: 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
14735730Mitochondrial Fusion · compound_name
MolClass ID
51578
InChIKey
OHUNCUXJHFATEQ-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(NC(=NOCc1ccc(cc1Cl)Cl)c2nonc2(N))c(C)c3
Standard InChI
InChI=1S/C18H17Cl2N5O2/c1-10-3-6-15(11(2)7-10)22-18(16-17(21)24-27-23-16)25-26-9-12-4-5-13(19)8-14(12)20/h3-8H,9H2,1-2H3,(H2,21,24)(H,22,25)
Stored Murcko scaffold
n1onc(c1)C(=NOCc2ccccc2)Nc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
98.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.266 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.118
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 · 14735730