Molecule card · MolClass #5450

148193-38-8

148193-38-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5450
InChIKey: DOOGHBKWJLYRGQ-UHFFFAOYSA-N
Canonical SMILES: O=C3c1ccc(cc1SN3(CC2CO2))OCC4CO4
Standard InChI: InChI=1S/C13H13NO4S/c15-13-11-2-1-8(16-6-10-7-18-10)3-12(11)19-14(13)4-9-5-17-9/h1-3,9-10H,4-7H2
Stored Murcko scaffold: O(c1ccc2[CH]N(Sc2c1)CC3OC3)CC4OC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.004; 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.

Toxicity Benchmark
Dataset #5 · 148193-38-8
Ames Categorization
Dataset #6 · 148193-38-8