Molecule card · MolClass #6845

92134-95-7

92134-95-7: 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: 6845
InChIKey: OJCOTBMZAAXFAB-UHFFFAOYSA-N
Canonical SMILES: CC(O)C(O)C(O)C(O)C1N(CCS1)N=O
Standard InChI: InChI=1S/C8H16N2O5S/c1-4(11)5(12)6(13)7(14)8-10(9-15)2-3-16-8/h4-8,11-14H,2-3H2,1H3
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
NOCAS_M208#4104
34592-47-7#4195
73870-33-4#4296
NOCAS_M278#4632
92134-94-6#6653
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.871; 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.

Toxicity Benchmark
Dataset #5 · 92134-95-7