Molecule card · MolClass #16915

1945680

1945680: 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: 16915
InChIKey: PAJRPNJIJGHJHR-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nnnn2(c1ccccc1))NN4C(=O)c3ccccc3C4(=O)
Standard InChI: InChI=1S/C17H12N6O3S/c24-14(19-23-15(25)12-8-4-5-9-13(12)16(23)26)10-27-17-18-20-21-22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,24)
Stored Murcko scaffold: n1nc(SC[CH]Nn2cc3ccccc3c2)n(n1)-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.811; 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 · 1945680