Molecule card · MolClass #43163

4259808

4259808: 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: 4259808Mitochondrial Fusion · compound_name
MolClass ID: 43163
InChIKey: WDQXYYFNCTWQIZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4=NC(C=2COC(C)(C)CC=2N4(CCN3CCOCC3))=S
Standard InChI: InChI=1S/C22H29N3O3S/c1-22(2)14-19-18(15-28-22)21(29)23-20(16-4-6-17(26-3)7-5-16)25(19)9-8-24-10-12-27-13-11-24/h4-7H,8-15H2,1-3H3
Stored Murcko scaffold: N=1[CH]C2=C(N(C1c3ccccc3)CCN4CCOCC4)CCOC2

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.

4262029#40922
4264739#41859

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: 78.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.254; 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 · 4259808