Molecule card · MolClass #3183

24385-10-2

24385-10-2: 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: 3183
InChIKey: IBZGBXXTIGCACK-UHFFFAOYSA-N
Canonical SMILES: COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4(c(O)c3(C(=O)c12)))C(=O)CO
Standard InChI: InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3
Stored Murcko scaffold: c1ccc2cc3cc4c(cc3cc2c1)CCCC4

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.

NOCAS_M271#3449
52744-22-6#4314
21794-55-8#5178
21794-55-8#8990
CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC#155607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.173; 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 · 24385-10-2