Molecule card · MolClass #24571
8013-0912
8013-0912: 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
- 8013-0912Compound aggregation · compound_name
- MolClass ID
- 24571
- InChIKey
- QOPAOVUQVQJGEN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3ccnc3(CN1CCN(CC1)Cc2nccn2(C))
- Standard InChI
- InChI=1S/C14H22N6/c1-17-5-3-15-13(17)11-19-7-9-20(10-8-19)12-14-16-4-6-18(14)2/h3-6H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1CN2CCN(Cc3ncc[nH]3)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.
- 272245#11179
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 42.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.366
- 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 · 8013-0912