Molecule card · MolClass #14970

2069110

2069110: 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: 14970
InChIKey: ZNASVWPBZUXHNI-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(N)sc1c3nnc(Nc2ccccc2)s3
Standard InChI: InChI=1S/C12H11N5S2/c1-7-9(18-11(13)14-7)10-16-17-12(19-10)15-8-5-3-2-4-6-8/h2-6H,1H3,(H2,13,14)(H,15,17)
Stored Murcko scaffold: n1nc(sc1Nc2ccccc2)-c3scnc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.539; 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 · 2069110