Molecule card · MolClass #2528

114488-79-8

114488-79-8: 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: 2528
InChIKey: BRTPCGPOJBLZMP-UHFFFAOYSA-N
Canonical SMILES: CC5(CCCC1(C)(C5(CCC24(CC(O)(CCC12)C3(CO3)(C4)))))(C(=O)O)
Standard InChI: InChI=1S/C20H30O4/c1-16-6-3-7-17(2,15(21)22)13(16)4-8-18-10-19(23,9-5-14(16)18)20(11-18)12-24-20/h13-14,23H,3-12H2,1-2H3,(H,21,22)
Stored Murcko scaffold: O1CC12CC34CCC5CCCCC5C4CCC2C3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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.

Toxicity Benchmark
Dataset #5 · 114488-79-8