Molecule card · MolClass #9326
skb-g
skb-g: 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-gBlood Brain Barrier · compound_name
- MolClass ID
- 9326
- InChIKey
- BJRXFVVSVWUGSV-NDEPHWFRSA-N
- Canonical SMILES
- CCC(NC(=O)C3c4ccccc4(NC(c1ccccc1)C3(OCCNC(=O)CC2CCCCN2)))c5ccccc5
- Standard InChI
- InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1
- Stored Murcko scaffold
- n1ccccc1C[CH]NCCOc2c(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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 544.644 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.715
- 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-g