Molecule card · MolClass #38128

14729229

14729229: 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: 14729229Mitochondrial Fusion · compound_name
MolClass ID: 38128
InChIKey: HFHRDTIQKFHDMQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CS(=O)(=O)Cn1c(c2ccc(C)cc2)c3(C(=O)OC)
Standard InChI: InChI=1S/C17H17NO6S/c1-10-4-6-11(7-5-10)15-14(17(20)24-3)13(16(19)23-2)12-8-25(21,22)9-18(12)15/h4-7H,8-9H2,1-3H3
Stored Murcko scaffold: S1Cc2ccc(-c3ccccc3)n2C1

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.

14730613#29204
49666118#29548
49666626#30432
24819921#37707
14730609#38123
24820121#39425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.111; 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 · 14729229