Molecule card · MolClass #4108

24225-71-6

24225-71-6: 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: 4108
InChIKey: BNWLLBQXGNEQKJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N(Nc1ccc3c(c1)Cc2ccccc23)c6ccc5c(Cc4ccccc45)c6
Standard InChI: InChI=1S/C28H22N2O/c1-18(31)30(24-11-13-28-22(17-24)15-20-7-3-5-9-26(20)28)29-23-10-12-27-21(16-23)14-19-6-2-4-8-25(19)27/h2-13,16-17,29H,14-15H2,1H3
Stored Murcko scaffold: [N](Nc1ccc2-c3ccccc3Cc2c1)c4ccc5-c6ccccc6Cc5c4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.88; 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 · 24225-71-6
Ames Categorization
Dataset #6 · 24225-71-6