Molecule card · MolClass #52166

4246522

4246522: 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: 4246522Mitochondrial Fusion · compound_name
MolClass ID: 52166
InChIKey: XVLQKWUHSJTRNZ-UHFFFAOYSA-N
Canonical SMILES: CCCN(CCC)CCCNC(=O)CS(=O)Cc1nc(oc1(C))c2ccc(OC)c(c2)OC
Standard InChI: InChI=1S/C24H37N3O5S/c1-6-12-27(13-7-2)14-8-11-25-23(28)17-33(29)16-20-18(3)32-24(26-20)19-9-10-21(30-4)22(15-19)31-5/h9-10,15H,6-8,11-14,16-17H2,1-5H3,(H,25,28)
Stored Murcko scaffold: n1ccoc1-c2ccccc2

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.

3037002#17893
ZINC01495950#23454
22408619#37989
17406886#38887
14727846#39123
857399#40858
4245002#52179
CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
COc1cccc(c1)c1oc(N)c(n1)C#N#154896

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.312; 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 · 4246522