Molecule card · MolClass #9325
skb-f
skb-f: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- skb-fBlood Brain Barrier · compound_name
- MolClass ID
- 9325
- InChIKey
- XLLBHYOQOOFVLH-LJAQVGFWSA-N
- Canonical SMILES
- CCC(NC(=O)C3c4ccccc4(NC(c1ccccc1)C3(OCCNC(=O)Cc2ccccc2(C(=O)O))))c5ccccc5
- Standard InChI
- InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NCc3ccccc3)c(OCCN[CH]Cc4ccccc4)c1-c5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 587.666 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.493
- 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-f