Molecule card · MolClass #9284

EMD60400

EMD60400: 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: EMD60400Blood Brain Barrier · compound_name
MolClass ID: 9284
InChIKey: SYMWUCVROYSIKP-QUCCMNQESA-N
Canonical SMILES: CN(C(=O)Cc1ccccc1(N))C(CN2CCC(O)C2)c3ccccc3
Standard InChI: InChI=1S/C21H27N3O2/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18,20,25H,11-15,22H2,1H3/t18-,20+/m1/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
ICI199441#9304
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.816; 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 · EMD60400