Molecule card · MolClass #3606

92134-97-9

92134-97-9: 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: 3606
InChIKey: IFTUCGDOVRTECW-UHFFFAOYSA-N
Canonical SMILES: OCC(O)C(O)C(O)C(O)C1N(N=O)C(CS1)C(=O)O
Standard InChI: InChI=1S/C9H16N2O8S/c12-1-4(13)5(14)6(15)7(16)8-11(10-19)3(2-20-8)9(17)18/h3-8,12-16H,1-2H2,(H,17,18)
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
NOCAS_M208#4104
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 196.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.518; 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 · 92134-97-9