Molecule card · MolClass #15741

1946637

1946637: 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: 15741
InChIKey: DSIHTVGCDDZZCL-LCYFTJDESA-N
Canonical SMILES: CCOc1ccc(cc1)N=C3NC(=O)C(=Cc2ccc(o2)I)S3
Standard InChI: InChI=1S/C16H13IN2O3S/c1-2-21-11-5-3-10(4-6-11)18-16-19-15(20)13(23-16)9-12-7-8-14(17)22-12/h3-9H,2H2,1H3,(H,18,19,20)/b13-9-
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=Cc3occc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.006; 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 · 1946637