Molecule card · MolClass #8149

19727-83-4

19727-83-4: 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: 8149
InChIKey: LTNYDSMDSLOMSM-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc2CCNc2(c1)
Standard InChI: InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
Stored Murcko scaffold: c1ccc2c(c1)NCC2

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.

LOPAC 01010#597
32692-19-6#7538
11957577#9458
HMDB04067#24125
24782398#30426
862351#30728
22414541#34797
4263265#41907
24826495#42206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 164.162 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.406; 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 · 19727-83-4