Molecule card · MolClass #2449

602-06-2

602-06-2: 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: 2449
InChIKey: MQSXZQXHIJMNAF-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(O)c5C(=O)c6c(O)cc(O)c(c2c(O)cc(O)c1C(=O)c3c(O)cc(C)cc3(C(=O)c12))c6(C(=O)c5(c4))
Standard InChI: InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
Stored Murcko scaffold: c1ccc2cc3c(cccc3-c4cccc5cc6ccccc6cc54)cc2c1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.572; 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 · 602-06-2
Ames Categorization
Dataset #6 · 602-06-2