Molecule card · MolClass #9304

ICI199441

ICI199441: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ICI199441Blood Brain Barrier · compound_name
MolClass ID: 9304
InChIKey: AEJOEPSMZCEYJN-FQEVSTJZSA-N
Canonical SMILES: CN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)c3ccccc3
Standard InChI: InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C(c2ccccc2)CN3CCCC3

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.

LOPAC 00440#639
EMD60400#9284
Cl.CN(C(CN1CCCC1)c1cccc(OCC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1#153788

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.578; 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.

Blood Brain Barrier
Dataset #7 · ICI199441