Molecule card · MolClass #43860

4248663

4248663: 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: 4248663Mitochondrial Fusion · compound_name
MolClass ID: 43860
InChIKey: BTSLREWPUKGJRM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=C(CCS1)NC(=O)c2ccc(C)c(C)c2
Standard InChI: InChI=1S/C15H17NO3S/c1-9-4-5-11(8-10(9)2)14(17)16-12-6-7-20-13(12)15(18)19-3/h4-5,8H,6-7H2,1-3H3,(H,16,17)
Stored Murcko scaffold: S1C=C(N[CH]c2ccccc2)CC1

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.

24816115#32372
24816439#40196
4244086#42258
24782438#42343
4247689#44381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.364; 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 · 4248663