Molecule card · MolClass #2333

ETOPOSIDE

ETOPOSIDE: 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: ETOPOSIDECompound accumulation in C. elegans · compound_name
MolClass ID: 2333
InChIKey: VJJPUSNTGOMMGY-DSLFNGBTSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C6c2cc7OCOc7(cc2C(OC3OC4COC(C)OC4(C(O)C3(O)))C5COC(=O)C56)
Standard InChI: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20-,21+,22-,24-,25+,26?,27-,29?/m0/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OC7COCOC7CC6)C2C1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.775; 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 · -14.5847533502987