Molecule card · MolClass #9328
skb-i
skb-i: 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-iBlood Brain Barrier · compound_name
- MolClass ID
- 9328
- InChIKey
- KJZOIEGZNOPHDK-VWLOTQADSA-N
- Canonical SMILES
- CCC(NC(=O)C3c4ccccc4(NC(c1ccccc1)C3(Cn2ccnc2)))c5ccccc5
- Standard InChI
- InChI=1S/C29H26N4O/c1-2-25(21-11-5-3-6-12-21)32-29(34)27-23-15-9-10-16-26(23)31-28(22-13-7-4-8-14-22)24(27)19-33-18-17-30-20-33/h3-18,20,25H,2,19H2,1H3,(H,32,34)/t25-/m0/s1
- Stored Murcko scaffold
- n1ccn(c1)Cc2c(nc3ccccc3c2[CH]NCc4ccccc4)-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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.589
- 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-i