Molecule card · MolClass #6345

68107-25-5

68107-25-5: 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: 6345
InChIKey: BKRGUDHSWKQHRH-UHFFFAOYSA-N
Canonical SMILES: CC1CC3OC(=O)C(C)C3(CC2(C)(C(O)CC(O)CC12))
Standard InChI: InChI=1S/C16H26O4/c1-8-4-13-11(9(2)15(19)20-13)7-16(3)12(8)5-10(17)6-14(16)18/h8-14,17-18H,4-7H2,1-3H3
Stored Murcko scaffold: O1[CH]CC2CC3CCCCC3CCC12

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.816; 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 · 68107-25-5