Molecule card · MolClass #8991

21884-44-6

21884-44-6: 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: 8991
InChIKey: BEBWNALQMAKOHO-BAGMIIOASA-N
Canonical SMILES: Cc1cc(O)c2C(=O)C3=C(O)C4CC67(C(=O)c8c(O)c(C)cc(O)c8(C(=O)C7(=C(O)C5CC3(C(=O)c2(c1(O)))C(C4(O))C6(C5(O)))))
Standard InChI: InChI=1S/C32H26O12/c1-7-3-11(33)13-15(21(7)35)29(43)31-5-9-24(38)18-17(31)23(37)10(25(39)19(31)27(13)41)6-32(18)20(26(9)40)28(42)14-12(34)4-8(2)22(36)16(14)30(32)44/h3-4,9-10,17-18,23-24,33-40H,5-6H2,1-2H3/t9-,10-,17?,18?,23?,24?,31+,32+/m0/s1
Stored Murcko scaffold: c1ccc2[CH]C34C([CH]c2c1)=CC5CC4C6CC(C=C7[CH]c8ccccc8[CH]C76C5)C3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 230.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.052; 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 · 21884-44-6