Molecule card · MolClass #80405

DP 00750

DP 00750: 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

Imported compound names: DP 00750Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80405
InChIKey: IMPWGGGRTFHXJR-VNIJRHKQSA-N
Canonical SMILES: c1cc(ccc1C=NNC(NN=Cc2ccc(cc2)Cl)=S)Cl
Standard InChI: InChI=1S/C15H12Cl2N4S/c16-13-5-1-11(2-6-13)9-18-20-15(22)21-19-10-12-3-7-14(17)8-4-12/h1-10H,(H2,20,21,22)/b18-9+,19-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]NN=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.

S=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1#150795
Clc1ccccc1C=NNC(=O)NN=Cc1ccccc1Cl#154650

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.715; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DP 00750