Molecule card · MolClass #2452

4106-66-5

4106-66-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 2452
InChIKey: GHQCIALFYKYZGS-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc3c(c1)oc2ccccc23
Standard InChI: InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
Stored Murcko scaffold: o1c2ccccc2c3ccccc13

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.

84761-86-4#2508
132-64-9#3131
25074-67-3#3817
51230-49-0#6592
74992-96-4#7459
20927-95-1#7860
144280-50-2#8138
5408-55-9#8174
86607-81-0#8373
5410-97-9#8803
3123265#17120
CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O#155961
CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12#156295
CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c12#156433

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 183.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.604; 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.

Toxicity Benchmark
Dataset #5 · 4106-66-5
Ames Categorization
Dataset #6 · 4106-66-5