Structure of molecule 8097

Molecule card · MolClass #8097

146795-48-4

146795-48-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
8097
InChIKey
DMVDBWIOYSSSHW-UHFFFAOYSA-N
Canonical SMILES
CN(C(=O)c1cc([N+](=O)[O-])sc1)c2ccccc2
Standard InChI
InChI=1S/C12H10N2O3S/c1-13(10-5-3-2-4-6-10)12(15)9-7-11(14(16)17)18-8-9/h2-8H,1H3
Stored Murcko scaffold
[N]([CH]c1cscc1)c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
91.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
262.286 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.377
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.

  • Ames Categorization

    Dataset #6 · 146795-48-4