Molecule card · MolClass #9327
skb-h
skb-h: 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-hBlood Brain Barrier · compound_name
- MolClass ID
- 9327
- InChIKey
- ORPZVEATXOARKK-BDYUSTAISA-N
- Canonical SMILES
- CCC(NC(=O)C3c4ccccc4(NC(c1ccccc1)C3(OCCNC(=O)C2CCCN2)))c5ccccc5
- Standard InChI
- InChI=1S/C32H34N4O3/c1-2-25(22-12-5-3-6-13-22)36-32(38)28-24-16-9-10-17-26(24)35-29(23-14-7-4-8-15-23)30(28)39-21-20-34-31(37)27-18-11-19-33-27/h3-10,12-17,25,27,33H,2,11,18-21H2,1H3,(H,34,37)(H,36,38)/t25-,27-/m0/s1
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NCc3ccccc3)c(OCCN[CH]C4NCCC4)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 522.639 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.059
- 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-h