Molecule card · MolClass #16998

1181085

1181085: 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: 16998
InChIKey: DISQGDOBFKDKJQ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(c(c1)Cl)Cl)N2CCn4c(C2)nc3ccccc34
Standard InChI: InChI=1S/C16H13Cl2N3O2S/c17-12-6-5-11(9-13(12)18)24(22,23)20-7-8-21-15-4-2-1-3-14(15)19-16(21)10-20/h1-6,9H,7-8,10H2
Stored Murcko scaffold: n1c2ccccc2n3c1CN(Sc4ccccc4)CC3

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.899; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1181085