Molecule card · MolClass #17773

1910980

1910980: 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: 17773
InChIKey: XDBZWBMODWJYFA-OBGWFSINSA-N
Canonical SMILES: Cc1ccc2c(c1)C(CCS2)=NOS(=O)(=O)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C16H14ClNO3S2/c1-11-2-7-16-14(10-11)15(8-9-22-16)18-21-23(19,20)13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3/b18-15+
Stored Murcko scaffold: N(OSc1ccccc1)=C2c3ccccc3SCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.873 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.332; 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 · 1910980