Molecule card · MolClass #15021

3043809

3043809: 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: 15021
InChIKey: OTROWFOEGUTIFL-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccccc1)c3nnn4c5ccsc5(c(Nc2ccccc2)nc34)
Standard InChI: InChI=1S/C19H13N5O2S2/c25-28(26,14-9-5-2-6-10-14)19-18-21-17(20-13-7-3-1-4-8-13)16-15(11-12-27-16)24(18)23-22-19/h1-12H,(H,20,21)
Stored Murcko scaffold: n1nn2c(nc(Nc3ccccc3)c4sccc42)c1Sc5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.586; 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 · 3043809