Molecule card · MolClass #9321

skb_a

skb_a: 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: skb_aBlood Brain Barrier · compound_name
MolClass ID: 9321
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Canonical SMILES: CCC(NC(=O)C2C(O)C(Nc1ccccc12)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
Stored Murcko scaffold: n1c2ccccc2c([CH]NCc3ccccc3)cc1-c4ccccc4

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 00704#182
LOPAC 00949#564
SB-222200#9138
skb_c#9322
skb-d#9323
skb-e#9324
6604858#9538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.261; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Blood Brain Barrier
Dataset #7 · skb_a