Molecule card · MolClass #51548

14738360

14738360: 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: 14738360Mitochondrial Fusion · compound_name
MolClass ID: 51548
InChIKey: BDTBSNUVBUAJOE-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)N(c3cc1c(OC(=O)S1)c2ccccc23)S(=O)(=O)c4cccs4
Standard InChI: InChI=1S/C19H15NO5S3/c1-11(2)18(21)20(28(23,24)16-8-5-9-26-16)14-10-15-17(25-19(22)27-15)13-7-4-3-6-12(13)14/h3-11H,1-2H3
Stored Murcko scaffold: [N](Sc1sccc1)c2cc3S[CH]Oc3c4ccccc24

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.071; 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 · 14738360