Molecule card · MolClass #2197
PICROPODOPHYLLOTOXIN ACETATE
PICROPODOPHYLLOTOXIN ACETATE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PICROPODOPHYLLOTOXIN ACETATECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2197
- InChIKey
- SASVNKPCTLROPQ-JAPHVTHTSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C4c2cc5OCOc5(cc2C(OC(C)=O)C3COC(=O)C34)
- Standard InChI
- InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20-,21+,22+/m1/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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.377
- 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.
Compound accumulation in C. elegans
Dataset #4 · -11.8676066235762