Molecule card · MolClass #24526
3909-8920
3909-8920: 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
- 3909-8920Compound aggregation · compound_name
- MolClass ID
- 24526
- InChIKey
- PAENQTFHJBYKTP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C(=O)c3c(C)c2C(=O)N(C=Nc2s3)CC(=O)N(CC)CC
- Standard InChI
- InChI=1S/C21H29N5O5S/c1-5-23(6-2)15(27)12-26-13-22-18-16(19(26)28)14(4)17(32-18)20(29)24-8-10-25(11-9-24)21(30)31-7-3/h13H,5-12H2,1-4H3
- Stored Murcko scaffold
- n1cnc2sc(cc2c1)[CH]N3CC[N]CC3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.552 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.038
- 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 · 3909-8920