Molecule card · MolClass #14700

1948154

1948154: 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: 14700
InChIKey: PLHGWBMOVBTDBN-CAOOACKPSA-N
Canonical SMILES: c1ccc(cc1)n2nnnc2Sc4ccc(C=Nn3cnnc3)o4
Standard InChI: InChI=1S/C14H10N8OS/c1-2-4-11(5-3-1)22-14(18-19-20-22)24-13-7-6-12(23-13)8-17-21-9-15-16-10-21/h1-10H/b17-8+
Stored Murcko scaffold: n1nc(Sc2oc(C=Nn3cnnc3)cc2)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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.835; 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.

Auto-fluorescence Prediction
Dataset #13 · 1948154