Molecule card · MolClass #17908

1713837

1713837: 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: 17908
InChIKey: KRLBCPGCVLVNJN-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c2ccc(C(=O)Nc1nccs1)c(c2Cl)Cl
Standard InChI: InChI=1S/C12H10Cl2N2O3S2/c1-2-21(18,19)8-4-3-7(9(13)10(8)14)11(17)16-12-15-5-6-20-12/h3-6H,2H2,1H3,(H,15,16,17)
Stored Murcko scaffold: n1ccsc1N[CH]c2ccccc2

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.

24780387#34728
CD 08368#80395
COC(=O)Cc1nc(NC(=O)c2ccccc2)sc1C#154512
[O-][N+](=O)c1ccc(cc1)C(=O)Nc1sccn1#154655

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.658; 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 · 1713837