Molecule card · MolClass #4653

161221-84-7

161221-84-7: 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: 4653
InChIKey: WBMAMPIFXDUWEF-UHFFFAOYSA-N
Canonical SMILES: COc1cc(C)cc2c(OC(C)=O)c(cc(OC(C)=O)c12)c4c(C)cc3c(ccc(OC(C)=O)c3c4(OC))OC(C)=O
Standard InChI: InChI=1S/C32H30O10/c1-15-11-22-29(26(12-15)37-7)27(41-19(5)35)14-23(31(22)42-20(6)36)28-16(2)13-21-24(39-17(3)33)9-10-25(40-18(4)34)30(21)32(28)38-8/h9-14H,1-8H3
Stored Murcko scaffold: c1ccc2cc(ccc2c1)-c3ccc4ccccc4c3

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.

159416-83-8#4242
303-45-7#6020
28164-57-0#6841
39093-14-6#7148
1920465#13504
CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O#155874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.338; 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 · 161221-84-7