Molecule card · MolClass #8969

10510-77-7

10510-77-7: 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: 8969
InChIKey: LFCGYFQNFRGNKL-UHFFFAOYSA-N
Canonical SMILES: CC[n+]2c3ccccc3(nc1ccccc12)
Standard InChI: InChI=1S/C14H13N2/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16/h3-10H,2H2,1H3/q+1
Stored Murcko scaffold: n1c2ccccc2[nH+]c3ccccc13

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.

299-11-6#9000
49664925#34397
49647052#34412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.3; 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 · 10510-77-7