Molecule card · MolClass #37618

844577

844577: 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: 844577Mitochondrial Fusion · compound_name
MolClass ID: 37618
InChIKey: BXVJLHVPDSFMCZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3(CCSC)(NC(c1ccccc1(OC))C2C(=O)N(C)C(=O)C23)
Standard InChI: InChI=1S/C19H24N2O5S/c1-21-16(22)13-14(17(21)23)19(9-10-27-4,18(24)26-3)20-15(13)11-7-5-6-8-12(11)25-2/h5-8,13-15,20H,9-10H2,1-4H3
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
7966102#37747
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.931; 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 · 844577