Molecule card · MolClass #49174

24819318

24819318: 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: 24819318Mitochondrial Fusion · compound_name
MolClass ID: 49174
InChIKey: RXNRGZURASBQFP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc3c(c1)C2CN(C)CCC2N3S(=O)(=O)c4ccc(cc4)Oc5ccc(cc5)[N+](=O)[O-]
Standard InChI: InChI=1S/C25H25N3O5S/c1-17-3-12-24-22(15-17)23-16-26(2)14-13-25(23)27(24)34(31,32)21-10-8-20(9-11-21)33-19-6-4-18(5-7-19)28(29)30/h3-12,15,23,25H,13-14,16H2,1-2H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc(SN3c4ccccc4C5CNCCC35)cc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.962; 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 · 24819318