Molecule card · MolClass #12602
1913600
1913600: 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
- 12602
- InChIKey
- ITNZSTRESIXIHL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c(NC1CCCCC1)c(c2)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H17N3O4/c1-9-7-11(15(17)18)13(12(8-9)16(19)20)14-10-5-3-2-4-6-10/h7-8,10,14H,2-6H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.166
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1913600