Structure of molecule 12944

Molecule card · MolClass #12944

1916952

1916952: 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
12944
InChIKey
JHVPUQRGONFPMG-SSZFMOIBSA-N
Canonical SMILES
O=C(CCN2C(=O)C(=Cc1ccccc1)SC2=S)NNS(=O)(=O)c3ccccc3
Standard InChI
InChI=1S/C19H17N3O4S3/c23-17(20-21-29(25,26)15-9-5-2-6-10-15)11-12-22-18(24)16(28-19(22)27)13-14-7-3-1-4-8-14/h1-10,13,21H,11-12H2,(H,20,23)/b16-13-
Stored Murcko scaffold
S1[CH]N([CH]C1=Cc2ccccc2)CC[CH]NNSc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
161.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
447.555 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.481
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 · 1916952