Molecule card · MolClass #5125

51576-10-4

51576-10-4: 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

MolClass ID: 5125
InChIKey: OWNAFQAMMJOLHX-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC12(CCC3C4(C)(CCCC(C)(C(=O)O)C4(CCC3(CC1(=C))(C2))))
Standard InChI: InChI=1S/C22H32O4/c1-14-12-21-10-6-16-19(3,8-5-9-20(16,4)18(24)25)17(21)7-11-22(14,13-21)26-15(2)23/h16-17H,1,5-13H2,2-4H3,(H,24,25)
Stored Murcko scaffold: [CH]1CC23CCC4CCCCC4C3CCC1C2

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.

471-80-7#5565
27975-19-5#5688
22338-69-8#5958
6730-83-2#6285
95307-47-4#7031
471-80-7#8916
74374036#27633
74374039#28168
74374045#29756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.734; 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.

Toxicity Benchmark
Dataset #5 · 51576-10-4