Molecule card · MolClass #8930

518-28-5

518-28-5: 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: 8930
InChIKey: YJGVMLPVUAXIQN-KJYZGMDISA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3c4cc5OCOc5(cc4(C(O)C2COC(=O)C23))
Standard InChI: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19-,20-/m0/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4CC2C1

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.

LOPAC 00066#855
Podophyllotoxin#1819
PICROPODOPHYLLOTOXIN ACETATE#2197
6610290#9536
COc1cc(C2c3cc4c(cc3C(OC(C)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC#155992
COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC#156003
COc1cc(cc(OC)c1O)C1C2C(COC2=O)C(O)c2cc3OCOc3cc12#156115

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.637; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 518-28-5