Molecule card · MolClass #12346
3652470
3652470: 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
- 12346
- InChIKey
- MNNHFNYMMPXETM-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCCN(CC1)c4nc2ccc(cc2c(NC3CCCCC3)n4)Br
- Standard InChI
- InChI=1S/C20H28BrN5/c1-25-10-5-11-26(13-12-25)20-23-18-9-8-15(21)14-17(18)19(24-20)22-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13H2,1H3,(H,22,23,24)
- Stored Murcko scaffold
- n1c(nc(NC2CCCCC2)c3ccccc13)N4CCNCCC4
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.
- 3652377#12326
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.303
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3652470