Molecule card · MolClass #40657

17515648

17515648: 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: 17515648Mitochondrial Fusion · compound_name
MolClass ID: 40657
InChIKey: NCSOXGGJANZELG-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)OCC(=O)OCN2C(=O)C(C)=NN=C2SC
Standard InChI: InChI=1S/C16H19N3O5S/c1-4-22-12-5-7-13(8-6-12)23-9-14(20)24-10-19-15(21)11(2)17-18-16(19)25-3/h5-8H,4,9-10H2,1-3H3
Stored Murcko scaffold: N=1N=CN([CH]C1)CO[CH]COc2ccccc2

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.

24815732#31276
17515334#38185
24815728#38971

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; 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 · 17515648