Molecule card · MolClass #7940

109883-99-0

109883-99-0: 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: 7940
InChIKey: MRWMQWQOEBHSJT-XIXMHUQVSA-N
Canonical SMILES: CC4(C)(CC2C(O)(C=C(C=O)C13(CC23(C(=O)OC1(O))))C4)
Standard InChI: InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9?,10-,13-,14-,15-/m1/s1
Stored Murcko scaffold: O1[CH]C23CC3(C=CC4CCCC42)C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 83.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.07; 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 · 109883-99-0