Molecule card · MolClass #13332

1919406

1919406: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13332
InChIKey: DDFHBQSCUXNBSA-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2ccc(c1ccc(C(=O)O)s1)s2
Standard InChI: InChI=1S/C10H6O4S2/c11-9(12)7-3-1-5(15-7)6-2-4-8(16-6)10(13)14/h1-4H,(H,11,12)(H,13,14)
Stored Murcko scaffold: s1cccc1-c2sccc2

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.

2-acetyl-5-(thien-2-yl)thiophene#2396

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.126; 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 · 1919406