Molecule card · MolClass #23480
ZINC08398958
ZINC08398958: 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
- ZINC08398958Metabolite Likeness · compound_name
- MolClass ID
- 23480
- InChIKey
- DKSPMPOYAWOREC-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCNc1ccc(c2cccnc12)[N+](=O)[O-])C(=O)c3cc(c(cc3(OC))N(C)C)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C23H26N6O6/c1-5-27(23(30)16-13-20(29(33)34)19(26(2)3)14-21(16)35-4)12-11-24-17-8-9-18(28(31)32)15-7-6-10-25-22(15)17/h6-10,13-14,24H,5,11-12H2,1-4H3
- Stored Murcko scaffold
- n1cccc2cccc(NCC[N][CH]c3ccccc3)c12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.461
- 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.
Metabolite Likeness
Dataset #15 · ZINC08398958