Molecule card · MolClass #8000

107673-63-2

107673-63-2: 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: 8000
InChIKey: GXXSOQPZXAEZHH-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])C4=Cc3c5ccc1ccccc1c5(cc2cccc4(c23))
Standard InChI: InChI=1S/C20H11NO2/c22-21(23)19-11-18-15-9-8-12-4-1-2-6-14(12)17(15)10-13-5-3-7-16(19)20(13)18/h1-11H
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4C=Cc5cccc(cc23)c54

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.

202-33-5#4935
93673-39-3#7379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.227; 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 · 107673-63-2