Molecule card · MolClass #18191

1941486

1941486: 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: 18191
InChIKey: KRDPTBZETKDUKX-GIDUJCDVSA-N
Canonical SMILES: CC(=NNC(=O)C1(C)(CC1(Br)Br))c2ccc(Cl)s2
Standard InChI: InChI=1S/C11H11Br2ClN2OS/c1-6(7-3-4-8(14)18-7)15-16-9(17)10(2)5-11(10,12)13/h3-4H,5H2,1-2H3,(H,16,17)/b15-6+
Stored Murcko scaffold: N(=Cc1sccc1)N[CH]C2CC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 1941486