Molecule card · MolClass #39580

4262103

4262103: 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: 4262103Mitochondrial Fusion · compound_name
MolClass ID: 39580
InChIKey: KEFGYICFAOCNFB-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C)n2(NC(=O)c1ccccc1Cl)
Standard InChI: InChI=1S/C13H13ClN2O/c1-9-7-8-10(2)16(9)15-13(17)11-5-3-4-6-12(11)14/h3-8H,1-2H3,(H,15,17)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nn2cccc2

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.

14722942#31518
14722193#38440
14722951#39574
14734793#39615
24793503#42308
24794617#42372
4256908#44415

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.869; 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 · 4262103