Structure of molecule 41781

Molecule card · MolClass #41781

24836721

24836721: 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
24836721Mitochondrial Fusion · compound_name
MolClass ID
41781
InChIKey
GOYASQLVUSTGPR-UHFFFAOYSA-N
Canonical SMILES
COCCn3c(C)cc(C(=O)CN1N=C(C(=O)O)c2ccccc2(C1(=O)))c3(C)
Standard InChI
InChI=1S/C20H21N3O5/c1-12-10-16(13(2)22(12)8-9-28-3)17(24)11-23-19(25)15-7-5-4-6-14(15)18(21-23)20(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,26,27)
Stored Murcko scaffold
N1=Cc2ccccc2[CH]N1C[CH]c3cc[nH]c3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.061
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 · 24836721