Molecule card · MolClass #51601

14734727

14734727: 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: 14734727Mitochondrial Fusion · compound_name
MolClass ID: 51601
InChIKey: JBXNZHSGLGZVPI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)Nc2ccc(cc2)Oc3ccccc3
Standard InChI: InChI=1S/C20H19NO5S/c1-24-18-12-13-19(25-2)20(14-18)27(22,23)21-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14,21H,1-2H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)NSc3ccccc3

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.

GK 02387#65003
AW 00255#80296
GK 02386#80422
RDR 02498#81143

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.026; 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 · 14734727