Molecule card · MolClass #2309

THEAFLAVANIN

THEAFLAVANIN: 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

Imported compound names: THEAFLAVANINCompound accumulation in C. elegans · compound_name
MolClass ID: 2309
InChIKey: SPQGLWVRJNKSPU-MGPUTAFESA-N
Canonical SMILES: Oc1cc(O)c2CC(O)C(Oc2(c1))c3cc(O)c(O)c4C(=O)C(O)=CC=Cc34
Standard InChI: InChI=1S/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26)/t15-,20+/m0/s1
Stored Murcko scaffold: O1c2ccccc2CCC1c3cccc4[CH]C=CC=Cc43

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.

OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2C(=O)C(O)=CC=Cc12#156304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 147.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.096; 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.

Compound accumulation in C. elegans
Dataset #4 · -12.6162515249647