Molecule card · MolClass #9153
22
22: 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
- 22Blood Brain Barrier · compound_name
- MolClass ID
- 9153
- InChIKey
- GKZWVGMAKRXYCG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1oc(c(C)c1(C))C(C)(C)N(C(C)(C)N)C(C)(C)N
- Standard InChI
- InChI=1S/C16H31N3O/c1-10-11(2)13(20-12(10)3)14(4,5)19(15(6,7)17)16(8,9)18/h17-18H2,1-9H3
- Stored Murcko scaffold
- o1cccc1
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.
- LOPAC 00148#994
- Ranitidine hydrochloride#1603
- Nitrofural#1699
- NITROFURAZONE#2241
- NOCAS_M453#2406
- 98-00-0#2417
- 3695-86-1#2602
- 56656-97-4#2647
- 625-86-5#2962
- 112654-68-9#4262
- 620-02-0#4506
- 88-14-2#4516
- 623-30-3#4693
- 13088-34-1#4975
- 108-31-6#5225
- 1192-62-7#5301
- 67-47-0#5386
- 623-17-6#5532
- 623-15-4#5697
- 31555-54-1#6284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.311
- 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 · 22