Molecule card · MolClass #37747

7966102

7966102: 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: 7966102Mitochondrial Fusion · compound_name
MolClass ID: 37747
InChIKey: XIJJZKASKOJNGG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(O))C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23
Standard InChI: InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
51088122#31723
844577#37618
848332#37802
849392#38476
842322#38801
846459#39095
7969292#39710
24797071#40103
7968288#41933
851609#41992
852992#42017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.819; 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 · 7966102