Molecule card · MolClass #12744
1915359
1915359: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12744
- InChIKey
- QXESHSHWLBWKIX-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNC(=O)CN3Cc2c(cnn2(c1ccccc1))C3(=O)
- Standard InChI
- InChI=1S/C19H25N5O2/c1-3-22(4-2)11-10-20-18(25)14-23-13-17-16(19(23)26)12-21-24(17)15-8-6-5-7-9-15/h5-9,12H,3-4,10-11,13-14H2,1-2H3,(H,20,25)
- Stored Murcko scaffold
- n1cc2[CH][N]Cc2n1-c3ccccc3
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
- 5
- 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
- 70.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.186
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1915359
Auto-fluorescence Prediction
Dataset #13 · 1915359