Structure of molecule 25219

Molecule card · MolClass #25219

103558416

103558416: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103558416Liver Toxcicity · compound_name
56422428Antifungal Pump Inhibitors · compound_name
855707Mitochondrial Fusion · compound_name
MolClass ID
25219
InChIKey
RSEPBGGWRJCQGY-RBRWEJTLSA-N
Canonical SMILES
CCCCC(=O)OC2CCC3C4CCc1cc(O)ccc1C4(CCC23(C))
Standard InChI
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
Stored Murcko scaffold
c1ccc2c(c1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.363
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.

  • Liver Toxcicity

    Dataset #17 · 103558416

  • Antifungal Pump Inhibitors

    Dataset #18 · 56422428

  • Mitochondrial Fusion

    Dataset #19 · 855707