Molecule card · MolClass #36176

853511

853511: 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: 853511Mitochondrial Fusion · compound_name
MolClass ID: 36176
InChIKey: QKGUBUDIMSHCKZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3(CCSC)(NC(c1ccco1)C2C(=O)N(C)C(=O)C23)
Standard InChI: InChI=1S/C17H22N2O5S/c1-4-23-16(22)17(7-9-25-3)12-11(14(20)19(2)15(12)21)13(18-17)10-6-5-8-24-10/h5-6,8,11-13,18H,4,7,9H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3occc3)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.

846918#27800
24797231#36047
24809279#36191
14722100#36921

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: 114.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.136; 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 · 853511