Molecule card · MolClass #5057

91575-28-9

91575-28-9: 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: 5057
InChIKey: JCHPXNSTFVJJLN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2ccc(Cc1ccc(N)c(c1)Cl)cc2Cl
Standard InChI: InChI=1S/C15H14Cl2N2O/c1-9(20)19-15-5-3-11(8-13(15)17)6-10-2-4-14(18)12(16)7-10/h2-5,7-8H,6,18H2,1H3,(H,19,20)
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 55.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.191 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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 · 91575-28-9
Ames Categorization
Dataset #6 · 91575-28-9