Structure of molecule 12676

Molecule card · MolClass #12676

1531696

1531696: 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
12676
InChIKey
PSTSWJHEFVJBSU-UHFFFAOYSA-N
Canonical SMILES
O=C(CC2C(=O)Nc1ccccc1S2)Nc3ccccc3Cl
Standard InChI
InChI=1S/C16H13ClN2O2S/c17-10-5-1-2-6-11(10)18-15(20)9-14-16(21)19-12-7-3-4-8-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)
Stored Murcko scaffold
S1c2ccccc2N[CH]C1C[CH]Nc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
83.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.806 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.603
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 · 1531696