Molecule card · MolClass #9323

skb-d

skb-d: 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-dBlood Brain Barrier · compound_name
MolClass ID: 9323
InChIKey: RJIWGNBRTQFKBW-NRFANRHFSA-N
Canonical SMILES: CCC(NC(=O)C2c3ccccc3(NC(c1ccccc1)C2(OCC(O)=O)))c4ccccc4
Standard InChI: InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/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_a#9321
skb_c#9322
skb-e#9324
6604858#9538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.046; 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-d