Structure of molecule 16950

Molecule card · MolClass #16950

1929321

1929321: 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
16950
InChIKey
DNGXZUNKRHKDHZ-XYOKQWHBSA-N
Canonical SMILES
Cc3cc(C=C1C(=O)NC(N(C1(=O))c2cccc(c2Cl)Cl)=S)c(C)n3(C)
Standard InChI
InChI=1S/C18H15Cl2N3O2S/c1-9-7-11(10(2)22(9)3)8-12-16(24)21-18(26)23(17(12)25)14-6-4-5-13(19)15(14)20/h4-8H,1-3H3,(H,21,24,26)/b12-8+
Stored Murcko scaffold
c1ccc(cc1)N2[CH]N[CH]C(=Cc3cc[nH]c3)[CH]2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
408.303 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.586
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 · 1929321