Molecule card · MolClass #4104

NOCAS_M208

NOCAS_M208: 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: 4104
InChIKey: OLIREEQLDRWVHQ-UHFFFAOYSA-N
Canonical SMILES: OCC(O)C(O)C(O)C(O)C1N(CCS1)N=O
Standard InChI: InChI=1S/C8H16N2O6S/c11-3-4(12)5(13)6(14)7(15)8-10(9-16)1-2-17-8/h4-8,11-15H,1-3H2
Stored Murcko scaffold: S1CNCC1

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.

504-78-9#2597
92134-97-9#3606
34592-47-7#4195
73870-33-4#4296
NOCAS_M278#4632
92134-94-6#6653
92134-95-7#6845
88381-44-6#7070
34592-47-7#7999
17411340#26653
17507016#35639
16952885#35871
851838#35894

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.003; 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 · NOCAS_M208
Ames Categorization
Dataset #6 · 92134-96-8