Molecule card · MolClass #1278

proscillaridin

proscillaridin: 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: proscillaridinCaco2 Penetration · compound_name
MolClass ID: 1278
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-N
Canonical SMILES: CC6OC(OC5CCC4(C)(C(CCC1C4(CCC2(C)(C(CCC12(O))C=3C=CC(=O)OC=3)))=C5))C(O)C(O)C6(O)
Standard InChI: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
Stored Murcko scaffold: O1[CH]C=CC(=C1)C2CCC3C2CCC4C5C(=CC(OC6OCCCC6)CC5)CCC43

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.721; 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.

Caco2 Penetration
Dataset #2 · proscillaridin