Molecule card · MolClass #9322

skb_c

skb_c: 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_cBlood Brain Barrier · compound_name
MolClass ID: 9322
InChIKey: UXIFNZZGVLDBLW-VWLOTQADSA-N
Canonical SMILES: CCC(NC(=O)C2c3ccccc3(NC(c1ccccc1)C2(OCCCN(C)C)))c4ccccc4
Standard InChI: InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/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-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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.875; 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 · skb_c