Molecule card · MolClass #2743

155798-37-1

155798-37-1: 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: 2743
InChIKey: FUJIRZJLIZTZJA-UHFFFAOYSA-N
Canonical SMILES: CCN(CCCl)c1ccc(cc1)OCCCCCNc3c4ccccc4(nc2ccccc23)
Standard InChI: InChI=1S/C28H32ClN3O/c1-2-32(20-18-29)22-14-16-23(17-15-22)33-21-9-3-8-19-30-28-24-10-4-6-12-26(24)31-27-13-7-5-11-25(27)28/h4-7,10-17H,2-3,8-9,18-21H2,1H3,(H,30,31)
Stored Murcko scaffold: n1c2ccccc2c(NCCCCCOc3ccccc3)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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.027 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.324; 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 · 155798-37-1
Ames Categorization
Dataset #6 · 155798-37-1