Molecule card · MolClass #3810

14882-94-1

14882-94-1: 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: 3810
InChIKey: AWMHMGFGCLBSAY-UHFFFAOYSA-N
Canonical SMILES: C=CC(C)(C)C1=Cc2cc3CC(Oc3(cc2(OC1(=O))))C(C)(C)OC(C)=O
Standard InChI: InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3
Stored Murcko scaffold: O1[CH]C=Cc2cc3c(OCC3)cc12

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.

MARMESIN#2331
13164-04-0#3158
13849-08-6#4941
13849-08-6#8975
47196105#29884
17507844#39644
CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1#155973

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.863; 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 · 14882-94-1
Ames Categorization
Dataset #6 · 14882-94-1