Molecule card · MolClass #44943

859479

859479: 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: 859479Mitochondrial Fusion · compound_name
MolClass ID: 44943
InChIKey: MFCPOAYMWYJMOX-IUXPMGMMSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))N2CN=C4N(C2)C(=O)C(=Cc3ccccn3)S4
Standard InChI: InChI=1S/C20H20N4O4S/c1-26-15-9-14(10-16(27-2)18(15)28-3)23-11-22-20-24(12-23)19(25)17(29-20)8-13-6-4-5-7-21-13/h4-10H,11-12H2,1-3H3/b17-8-
Stored Murcko scaffold: n1ccccc1C=C2SC3=NCN(c4ccccc4)CN3[CH]2

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.

858226#40414
7975781#41496

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: 101.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 859479