Molecule card · MolClass #15591

1947784

1947784: 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: 15591
InChIKey: XHCCWBOSPWOHTC-QPJJXVBHSA-N
Canonical SMILES: CC(=O)NN2C(=O)C(=Cc1ccc(o1)I)SC2=S
Standard InChI: InChI=1S/C10H7IN2O3S2/c1-5(14)12-13-9(15)7(18-10(13)17)4-6-2-3-8(11)16-6/h2-4H,1H3,(H,12,14)/b7-4+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2occc2

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.

2066383#18167
OC(=O)CCCN1C(=S)SC(=Cc2occc2)C1=O#151017
OC(=O)CN1C(=S)SC(=Cc2oc(I)cc2)C1=O#152493
OC(=O)CN1C(=S)SC(=Cc2oc(Br)cc2)C1=O#152546

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.187; 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 · 1947784