Structure of molecule 24409

Molecule card · MolClass #24409

4476-1849

4476-1849: 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
4476-1849Compound aggregation · compound_name
MolClass ID
24409
InChIKey
OQRWVRHXLAZKRP-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C3=C(C)NC(C)=C(C(=O)OC)C3(c1ccc(o1)c2cc(ccc2Cl)Cl)
Standard InChI
InChI=1S/C21H19Cl2NO5/c1-10-17(20(25)27-3)19(18(11(2)24-10)21(26)28-4)16-8-7-15(29-16)13-9-12(22)5-6-14(13)23/h5-9,19,24H,1-4H3
Stored Murcko scaffold
o1c(ccc1C2C=CNC=C2)-c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
77.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.286 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.307
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 aggregation

    Dataset #16 · 4476-1849