Structure of molecule 12934

Molecule card · MolClass #12934

1916902

1916902: 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
12934
InChIKey
HHZNREZBHSAEEX-JHLWKMQHSA-N
Canonical SMILES
OC(=O)CC(C(=O)O)N2C(=O)C(=CC=Cc1ccccc1)SC2=S
Standard InChI
InChI=1S/C16H13NO5S2/c18-13(19)9-11(15(21)22)17-14(20)12(24-16(17)23)8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,21,22)/b7-4+,12-8-
Stored Murcko scaffold
[N]1[CH]SC([CH]1)=CC=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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
152.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.93
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1916902