Molecule card · MolClass #9165
9-C15
9-C15: 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
- 9-C15Blood Brain Barrier · compound_name
- MolClass ID
- 9165
- InChIKey
- ZZYXQLUAWYPDEQ-UXHICEINSA-N
- Canonical SMILES
- COc4cc1CCOc1c(CNC3CCCNC3(c2ccccc2))c4
- Standard InChI
- InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3/t19-,20+/m1/s1
- Stored Murcko scaffold
- O1c2c(cccc2CC1)CNC3CCCNC3c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.087
- 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 · 9-C15