Molecule card · MolClass #5044

159714-86-0

159714-86-0: 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: 5044
InChIKey: REEUCPGWWOSOTE-UHFFFAOYSA-N
Canonical SMILES: CCc3c5ccccc5(cc4c1ccccc1C2NC2c34)
Standard InChI: InChI=1S/C20H17N/c1-2-13-14-8-4-3-7-12(14)11-17-15-9-5-6-10-16(15)19-20(21-19)18(13)17/h3-11,19-21H,2H2,1H3
Stored Murcko scaffold: c1ccc2cc3c(cc2c1)-c4ccccc4C5NC35

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.

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: 21.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.325; 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 · 159714-86-0