Molecule card · MolClass #18055

1913261

1913261: 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: 18055
InChIKey: UIJPWAAHRCPQHN-VLGSPTGOSA-N
Canonical SMILES: O=C4C(=C2N(CCCS(O)(=O)=O)c1ccccc1S2)SC(N4(c3ccccc3))=S
Standard InChI: InChI=1S/C19H16N2O4S4/c22-17-16(28-19(26)21(17)13-7-2-1-3-8-13)18-20(11-6-12-29(23,24)25)14-9-4-5-10-15(14)27-18/h1-5,7-10H,6,11-12H2,(H,23,24,25)/b18-16-
Stored Murcko scaffold: S1[CH]N([CH]C1=C2Sc3ccccc3N2)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.126; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1913261