Molecule card · MolClass #24963
C163-0207
C163-0207: 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
- C163-0207Compound aggregation · compound_name
- MolClass ID
- 24963
- InChIKey
- DPBOGUKXCSYYKS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(nn3(CCCC(=O)Nc2c(C)nn(Cc1ccccc1)c2(C)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H24N6O3/c1-14-12-18(26(28)29)23-24(14)11-7-10-19(27)21-20-15(2)22-25(16(20)3)13-17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,21,27)
- Stored Murcko scaffold
- n1cccn1CCC[CH]Nc2cnn(c2)Cc3ccccc3
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.
- 24794511#36543
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.331
- 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 · C163-0207