Molecule card · MolClass #5615

92557-61-4

92557-61-4: 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: 5615
InChIKey: ZNKFKYOJEOUHNY-UHFFFAOYSA-N
Canonical SMILES: Cn4cc(CC2(O)(C(=O)CC1C(O)COC12(O)))c3ccccc34
Standard InChI: InChI=1S/C17H19NO5/c1-18-8-10(11-4-2-3-5-13(11)18)7-16(21)15(20)6-12-14(19)9-23-17(12,16)22/h2-5,8,12,14,19,21-22H,6-7,9H2,1H3
Stored Murcko scaffold: O1CCC2C[CH]C(Cc3c[nH]c4ccccc43)C12

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.315; 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 · 92557-61-4