Molecule card · MolClass #3216

548-04-9

548-04-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3216
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c8c(O)cc(O)c7C(=O)c6c(O)cc(C)c5c1c2c(c34)c(c56)c78
Standard InChI: InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
Stored Murcko scaffold: c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c65

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.854; 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 · 548-04-9
Ames Categorization
Dataset #6 · 548-04-9