Structure of molecule 44133

Molecule card · MolClass #44133

865731

865731: 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
865731Mitochondrial Fusion · compound_name
MolClass ID
44133
InChIKey
BOVRBELONDLGKJ-UHFFFAOYSA-N
Canonical SMILES
COc4ccccc4(NC(=O)C3=C(C)Nc1ncnn1C3(c2cccs2))
Standard InChI
InChI=1S/C18H17N5O2S/c1-11-15(17(24)22-12-6-3-4-7-13(12)25-2)16(14-8-5-9-26-14)23-18(21-11)19-10-20-23/h3-10,16H,1-2H3,(H,22,24)(H,19,20,21)
Stored Murcko scaffold
n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4sccc4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
109.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.51
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 · 865731