Molecule card · MolClass #15236

1909024

1909024: 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: 15236
InChIKey: LPTWASLJZFPQQP-HYCIUCSZSA-N
Canonical SMILES: CN(C)C=Nc2nnc(C(C#N)=Cc1ccc(cc1Cl)Cl)s2
Standard InChI: InChI=1S/C14H11Cl2N5S/c1-21(2)8-18-14-20-19-13(22-14)10(7-17)5-9-3-4-11(15)6-12(9)16/h3-6,8H,1-2H3/b10-5+,18-8+
Stored Murcko scaffold: n1nc(sc1)C=Cc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.243 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.613; 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 · 1909024