Molecule card · MolClass #9310
RP60180
RP60180: 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
- RP60180Blood Brain Barrier · compound_name
- MolClass ID
- 9310
- InChIKey
- KXMAIWXPZGQNCR-KRWDZBQOSA-N
- Canonical SMILES
- CCCNC(=O)c1ccc4c(c1)N(C(C)CN2CCCC2)c3ccccc3S4
- Standard InChI
- InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCN4CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.095
- 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 · RP60180