Structure of molecule 12624

Molecule card · MolClass #12624

1914792

1914792: 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

MolClass ID
12624
InChIKey
HJDZUDRNFGMIRR-UHFFFAOYSA-N
Canonical SMILES
COc2ccccc2(NC(NC(NC(=O)Cc1ccc(OC)c(c1)OC)C(Cl)(Cl)Cl)=S)
Standard InChI
InChI=1S/C20H22Cl3N3O4S/c1-28-14-7-5-4-6-13(14)24-19(31)26-18(20(21,22)23)25-17(27)11-12-8-9-15(29-2)16(10-12)30-3/h4-10,18H,11H2,1-3H3,(H,25,27)(H2,24,26,31)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NCN[CH]Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
112.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
506.832 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.66
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1914792