Molecule card · MolClass #12556

1913449

1913449: 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: 12556
InChIKey: UBVBLRHBLCKTGA-KHPPLWFESA-N
Canonical SMILES: OC(=O)CCN3C(=O)C(=C2C(=O)Nc1ccccc12)SC3=S
Standard InChI: InChI=1S/C14H10N2O4S2/c17-9(18)5-6-16-13(20)11(22-14(16)21)10-7-3-1-2-4-8(7)15-12(10)19/h1-4H,5-6H2,(H,15,19)(H,17,18)/b11-10-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2[CH]Nc3ccccc32

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.

1926691#16994
1916870#17610

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.271; 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 · 1913449