Molecule card · MolClass #25008
K788-2054
K788-2054: 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
- K788-2054Compound aggregation · compound_name
- MolClass ID
- 25008
- InChIKey
- GPUHIRSALCEOGX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(NCC2CCN(C2)c3ccc(cc3)OC)=S
- Standard InChI
- InChI=1S/C20H25N3O2S/c1-24-18-7-3-16(4-8-18)22-20(26)21-13-15-11-12-23(14-15)17-5-9-19(25-2)10-6-17/h3-10,15H,11-14H2,1-2H3,(H2,21,22,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCC2CN(c3ccccc3)CC2
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.
- 3239961#10044
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.042
- 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 · K788-2054