Molecule card · MolClass #9333

U50488

U50488: 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: U50488Blood Brain Barrier · compound_name
MolClass ID: 9333
InChIKey: VQLPLYSROCPWFF-ZWKOTPCHSA-N
Canonical SMILES: CN(C(=O)Cc1ccc(c(c1)Cl)Cl)C2CCCCC2N3CCCC3
Standard InChI: InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCCCC2N3CCCC3

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 00481#421
11957596#9451
9931141#9518
6918162#9535
Cl.CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1#153775
CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(O)(=O)=O#153806
CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.OC(C(O)C(O)=O)C(O)=O#153994

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.465; 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 · U50488