Molecule card · MolClass #41837

843302

843302: 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: 843302Mitochondrial Fusion · compound_name
MolClass ID: 41837
InChIKey: LRNLOKTWTOHGOL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNc3nc(nc2c3(nnn2(Cc1ccccc1Cl)))C(C)(C)C
Standard InChI: InChI=1S/C19H23ClN6O2/c1-5-28-14(27)10-21-16-15-17(23-18(22-16)19(2,3)4)26(25-24-15)11-12-8-6-7-9-13(12)20/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)
Stored Murcko scaffold: n1nn(c2ncncc12)Cc3ccccc3

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.

4246882#32633
4242346#39294
4247778#39326
4249724#40432
844310#40446
4246986#41461
848509#45021

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.333; 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 · 843302