Molecule card · MolClass #41226

861797

861797: 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: 861797Mitochondrial Fusion · compound_name
MolClass ID: 41226
InChIKey: HMRUWJQEVADTQJ-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3c4c(O)nn(C2CCCCCC2)c4(NC(=O)CS3)
Standard InChI: InChI=1S/C22H29N3O5S/c1-28-15-10-13(11-16(29-2)19(15)30-3)20-18-21(23-17(26)12-31-20)25(24-22(18)27)14-8-6-4-5-7-9-14/h10-11,14,20H,4-9,12H2,1-3H3,(H,23,26)(H,24,27)
Stored Murcko scaffold: n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCCCCC4

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.

861422#38579
861382#39028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.753; 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 · 861797