Molecule card · MolClass #15648
3041538
3041538: 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
- MolClass ID
- 15648
- InChIKey
- BHMHFDKDKXBZSL-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)C(=O)c2cccc(c2)NC4Nc3ccccc3n5nnnc45
- Standard InChI
- InChI=1S/C21H22N8O/c1-2-27-10-12-28(13-11-27)21(30)15-6-5-7-16(14-15)22-19-20-24-25-26-29(20)18-9-4-3-8-17(18)23-19/h3-9,14H,2,10-13H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2n1)Nc4cccc(c4)[CH]N5CCNCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.238
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3041538