Structure of molecule 1415

Molecule card · MolClass #1415

Etoposide

Etoposide: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
EtoposideFlucanozole Synergizer · compound_name
EtoposideBlood Brain Barrier · compound_name
104234176Liver Toxcicity · compound_name
MolClass ID
1415
InChIKey
VJJPUSNTGOMMGY-MRVIYFEKSA-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+/m1/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 Ų
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.

  • Flucanozole Synergizer

    Dataset #3 · Etoposide

  • Blood Brain Barrier

    Dataset #7 · Etoposide

  • BetaCell Transdifferentiation

    Dataset #11 · 3616678

  • Liver Toxcicity

    Dataset #17 · 104234176