Molecule card · MolClass #6542

125486-24-0

125486-24-0: 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: 6542
InChIKey: AEMGWIPLOIDRAE-UHFFFAOYSA-N
Canonical SMILES: CCN(CCCl)c4ccc(CCCNc2c3ccccc3(nc1ccccc12))cc4
Standard InChI: InChI=1S/C26H28ClN3/c1-2-30(19-17-27)21-15-13-20(14-16-21)8-7-18-28-26-22-9-3-5-11-24(22)29-25-12-6-4-10-23(25)26/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,28,29)
Stored Murcko scaffold: n1c2ccccc2c(NCCCc3ccccc3)c4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.975 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.749; 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 · 125486-24-0
Ames Categorization
Dataset #6 · 125486-24-0