Molecule card · MolClass #24520
3454-3132
3454-3132: 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
- 3454-3132Compound aggregation · compound_name
- MolClass ID
- 24520
- InChIKey
- MBZRJXDWSXXRPA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c5nc4ccccc4n6cnnc56
- Standard InChI
- InChI=1S/C26H24N6/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)30-15-17-31(18-16-30)25-26-29-27-19-32(26)23-14-8-7-13-22(23)28-25/h1-14,19,24H,15-18H2
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)N4CCN(CC4)C(c5ccccc5)c6ccccc6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.337
- 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 · 3454-3132