Molecule card · MolClass #9324

skb-e

skb-e: 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-eBlood Brain Barrier · compound_name
MolClass ID: 9324
InChIKey: FOOHZRDIAOMVJZ-QHCPKHFHSA-N
Canonical SMILES: CCC(NC(=O)C2c3ccccc3(NC(c1ccccc1)C2(OCCCC(O)=O)))c4ccccc4
Standard InChI: InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/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-d#9323
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.562; 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-e