Structure of molecule 51625

Molecule card · MolClass #51625

14733639

14733639: 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
14733639Mitochondrial Fusion · compound_name
MolClass ID
51625
InChIKey
MXSNYIQUCKGAIC-UHFFFAOYSA-N
Canonical SMILES
Cc3ccccc3(NC(=NOCc1ccc(cc1Cl)Cl)c2nonc2(N))
Standard InChI
InChI=1S/C17H15Cl2N5O2/c1-10-4-2-3-5-14(10)21-17(15-16(20)23-26-22-15)24-25-9-11-6-7-12(18)8-13(11)19/h2-8H,9H2,1H3,(H2,20,23)(H,21,24)
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
392.24 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.681
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 · 14733639