Molecule card · MolClass #41622

17504028

17504028: 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: 17504028Mitochondrial Fusion · compound_name
MolClass ID: 41622
InChIKey: MLOCEOZOCMJPTA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CCC(C)Cc1sc3(NC(=O)Cn2cnc(n2)[N+](=O)[O-])
Standard InChI: InChI=1S/C15H17N5O5S/c1-8-3-4-9-10(5-8)26-13(12(9)14(22)25-2)17-11(21)6-19-7-16-15(18-19)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)
Stored Murcko scaffold: n1cnn(c1)C[CH]Nc2sc3c(c2)CCCC3

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.

No other molecules currently have this stored scaffold.

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: 157.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.678; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17504028