Molecule card · MolClass #17922

1939598

1939598: 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: 17922
InChIKey: GIDVOYLRWVOXGI-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)C2(NN=C(c1ccccc1)S2)(c3ccccc34)
Standard InChI: InChI=1S/C16H13N3OS/c1-19-13-10-6-5-9-12(13)16(15(19)20)18-17-14(21-16)11-7-3-2-4-8-11/h2-10,18H,1H3
Stored Murcko scaffold: [N]1[CH]C2(SC(=NN2)c3ccccc3)c4ccccc14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.584; 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 · 1939598