Molecule card · MolClass #8245

55028-70-1

55028-70-1: 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: 8245
InChIKey: XSGQFHNPNWBVPT-VFXMVCAWSA-N
Canonical SMILES: CCCCCC(C)(O)C=CC1C(O)CC(=O)C1(CC=CCCCC(O)=O)
Standard InChI: InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,19-,21-/m1/s1
Stored Murcko scaffold: [CH]1CCCC1

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.

Alprostadil#1945
55028-70-1#5365
2520-60-7#6533
29916-56-1#7512
1919398#13331
ZINC01591045#23917
103184407#25416
103176817#25427
846669#28253
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
CCCCCC1C(=O)CCC1CC(=O)O#155957
CCCCCC1C(=O)CCC1CC(=O)OC#156004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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.

Ames Categorization
Dataset #6 · 55028-70-1