Molecule card · MolClass #39190

14735102

14735102: 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: 14735102Mitochondrial Fusion · compound_name
MolClass ID: 39190
InChIKey: BRSQDNDGWKZEHK-UHFFFAOYSA-N
Canonical SMILES: Cc5c(CCOC(=O)C3C1CC2CC(C1)CC3(C2))sc[n+]5(CC(=O)c4ccc(cc4)Br)
Standard InChI: InChI=1S/C25H29BrNO3S/c1-15-23(31-14-27(15)13-22(28)18-2-4-21(26)5-3-18)6-7-30-25(29)24-19-9-16-8-17(11-19)12-20(24)10-16/h2-5,14,16-17,19-20,24H,6-13H2,1H3/q+1
Stored Murcko scaffold: O([CH]C1C2CC3CC(C2)CC1C3)CCc4sc[n+](c4)C[CH]c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.9; 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 · 14735102