Molecule card · MolClass #18317

1988572

1988572: 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: 18317
InChIKey: BSCWBBAGTANDLJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN2C(=O)CCSc1ccccc12
Standard InChI: InChI=1S/C12H13NO3S/c1-16-12(15)8-13-9-4-2-3-5-10(9)17-7-6-11(13)14/h2-5H,6-8H2,1H3
Stored Murcko scaffold: [N]1[CH]CCSc2ccccc12

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.

7965599#39061
4246757#43792
7967284#48011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 71.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.418; 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 · 1988572