Molecule card · MolClass #46993

3713224

3713224: 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: 3713224Mitochondrial Fusion · compound_name
MolClass ID: 46993
InChIKey: BNRJAZHWYUDYMY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c4csc(Cc3nnc2CCCCCn23)n4
Standard InChI: InChI=1S/C19H22N4O2S/c1-24-15-8-7-13(10-16(15)25-2)14-12-26-19(20-14)11-18-22-21-17-6-4-3-5-9-23(17)18/h7-8,10,12H,3-6,9,11H2,1-2H3
Stored Murcko scaffold: n1nc2n(c1Cc3nc(cs3)-c4ccccc4)CCCCC2

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.

14745064#41522
3715752#43389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 90.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.858; 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 · 3713224