Molecule card · MolClass #2500

2479-46-1

2479-46-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2500
InChIKey: WUPRYUDHUFLKFL-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)Oc2cccc(c2)Oc3ccc(N)cc3
Standard InChI: InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2
Stored Murcko scaffold: O(c1ccccc1)c2cccc(Oc3ccccc3)c2

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.

412#18925
4178#22532
[O-][N+](=O)c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1Oc1c(Cl)cccc1Cl#154216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.35; 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 · 2479-46-1
Ames Categorization
Dataset #6 · 2479-46-1