Molecule card · MolClass #16970

1980970

1980970: 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: 16970
InChIKey: OVTRQIUGDHUDMF-UHFFFAOYSA-N
Canonical SMILES: c1ccc(c(c1)CSc2nnc3c5cccc4cccc(c3(n2))c45)Cl
Standard InChI: InChI=1S/C20H12ClN3S/c21-16-10-2-1-5-13(16)11-25-20-22-18-14-8-3-6-12-7-4-9-15(17(12)14)19(18)23-24-20/h1-10H,11H2
Stored Murcko scaffold: n1nc-2c(nc1SCc3ccccc3)-c4cccc5cccc2c54

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: 63.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.922; 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 · 1980970