Molecule card · MolClass #16860

1981106

1981106: 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: 16860
InChIKey: GIAYNSKZEJIGED-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c4oc2ncn5nc(nc5(c2c4(c3ccccc3)))c6cccs6
Standard InChI: InChI=1S/C23H14N4OS/c1-3-8-15(9-4-1)18-19-22-25-21(17-12-7-13-29-17)26-27(22)14-24-23(19)28-20(18)16-10-5-2-6-11-16/h1-14H
Stored Murcko scaffold: n1cn2nc(nc2c3c1oc(-c4ccccc4)c3-c5ccccc5)-c6sccc6

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.123; 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 · 1981106