Molecule card · MolClass #24959
C127-0095
C127-0095: 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
- C127-0095Compound aggregation · compound_name
- MolClass ID
- 24959
- InChIKey
- RPALAMKDFUPPPY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ccc3nc(N1CCC(CC1)C(=O)NCCC(C)C)sc3(c2)
- Standard InChI
- InChI=1S/C20H29N3OS/c1-4-15-5-6-17-18(13-15)25-20(22-17)23-11-8-16(9-12-23)19(24)21-10-7-14(2)3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCCCC3
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.
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
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.725
- 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.
Compound aggregation
Dataset #16 · C127-0095