Molecule card · MolClass #39425

24820121

24820121: 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: 24820121Mitochondrial Fusion · compound_name
MolClass ID: 39425
InChIKey: QNIHNRPNVVZWQL-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CS(=O)Cn1c(c2ccc(cc2)C(C)(C)C)c3(C(=O)OC)
Standard InChI: InChI=1S/C20H23NO5S/c1-20(2,3)13-8-6-12(7-9-13)17-16(19(23)26-5)15(18(22)25-4)14-10-27(24)11-21(14)17/h6-9H,10-11H2,1-5H3
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
14729229#38128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.683; 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 · 24820121