Molecule card · MolClass #48045

861656

861656: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 861656Mitochondrial Fusion · compound_name
MolClass ID: 48045
InChIKey: UBJLSMBQHXGAQQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C4=C(O)C(=O)N(c2nc(C)c(C)s2)C4(c3ccco3)
Standard InChI: InChI=1S/C21H18N2O5S/c1-11-12(2)29-21(22-11)23-17(15-5-4-10-28-15)16(19(25)20(23)26)18(24)13-6-8-14(27-3)9-7-13/h4-10,17,25H,1-3H3
Stored Murcko scaffold: n1ccsc1N2[CH]C=C([CH]c3ccccc3)C2c4occc4

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.

14729641#43599
860828#45105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.601; 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 · 861656