Molecule card · MolClass #25010
K788-4771
K788-4771: 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
- K788-4771Compound aggregation · compound_name
- MolClass ID
- 25010
- InChIKey
- FHOYXOODITYNOS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(N(CCN2CCOCC2)C3CCN(CC3)C(C)=O)=S
- Standard InChI
- InChI=1S/C21H32N4O3S/c1-17(26)24-9-7-19(8-10-24)25(12-11-23-13-15-28-16-14-23)21(29)22-18-3-5-20(27-2)6-4-18/h3-6,19H,7-16H2,1-2H3,(H,22,29)
- Stored Murcko scaffold
- [N]1CCC(N([CH]Nc2ccccc2)CCN3CCOCC3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.807
- 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 · K788-4771