Molecule card · MolClass #2608

51630-58-1

51630-58-1: 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: 2608
InChIKey: NYPJDWWKZLNGGM-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3
Standard InChI: InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3
Stored Murcko scaffold: O([CH]Cc1ccccc1)Cc2cccc(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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.232; 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 · 51630-58-1
Ames Categorization
Dataset #6 · 51630-58-1