Structure of molecule 36741

Molecule card · MolClass #36741

4242016

4242016: 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
4242016Mitochondrial Fusion · compound_name
MolClass ID
36741
InChIKey
TXOQVBJZANGJTM-UHFFFAOYSA-N
Canonical SMILES
CC1N=C2c5ccccc5(N=C(N2(C1(=O)))SCC3=CC(=O)N4C=C(C=CC4(=N3))Cl)
Standard InChI
InChI=1S/C20H14ClN5O2S/c1-11-19(28)26-18(22-11)14-4-2-3-5-15(14)24-20(26)29-10-13-8-17(27)25-9-12(21)6-7-16(25)23-13/h2-9,11H,10H2,1H3
Stored Murcko scaffold
N=1c2ccccc2C3=NC[CH]N3C1SCC=4N=C5C=CC=CN5[CH]C4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
103 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.877 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.328
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 · 4242016