Molecule card · MolClass #4264

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: 4264
InChIKey: FAZDYVMEXQHRLI-UHFFFAOYSA-N
Canonical SMILES: Cc5cc(O)c6C(O)=C7C(=O)C2C(O)C8C3C(O)C(C(=O)C1=C(O)c4c(O)cc(C)c(O)c4(C(=O)C123))C78(C(=O)c6(c5(O)))
Standard InChI: InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3
Stored Murcko scaffold: c1ccc2[CH]C34C(=Cc2c1)[CH]C5CC4C6CC3[CH]C7=Cc8ccccc8[CH]C756

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.

23537-16-8#3957

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: 574.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.688; 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 · 21884-44-6