Structure of molecule 41298

Molecule card · MolClass #41298

17505085

17505085: 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
17505085Mitochondrial Fusion · compound_name
MolClass ID
41298
InChIKey
KLRIRISYNSYJNW-UHFFFAOYSA-N
Canonical SMILES
CC1=CN(C(=O)NC1(=O))C(NC(=O)c2ccco2)C(Cl)(Cl)Cl
Standard InChI
InChI=1S/C12H10Cl3N3O4/c1-6-5-18(11(21)17-8(6)19)10(12(13,14)15)16-9(20)7-3-2-4-22-7/h2-5,10H,1H3,(H,16,20)(H,17,19,21)
Stored Murcko scaffold
o1cccc1[CH]NCN2C=C[CH]N[CH]2

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
6
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
91.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.585 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.804
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 · 17505085