Structure of molecule 44820

Molecule card · MolClass #44820

863156

863156: 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
863156Mitochondrial Fusion · compound_name
MolClass ID
44820
InChIKey
KTHZVGNXUKGITL-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C4CC(Nc3nc(NC(=O)c2ccco2)nn34)c5ccccc5
Standard InChI
InChI=1S/C23H21N5O3/c1-30-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)24-23-26-22(27-28(19)23)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)
Stored Murcko scaffold
n1c(nn2c1NC(c3ccccc3)CC2c4ccccc4)N[CH]c5occc5

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
94.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
415.445 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.785
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 863156