Molecule card · MolClass #13501
1776873
1776873: 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
- 13501
- InChIKey
- UHDQEOCLBQQKAK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)c2cccc(c2)NC(=O)c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H15N3O4/c24-19(21-16-8-2-1-3-9-16)14-6-4-10-17(12-14)22-20(25)15-7-5-11-18(13-15)23(26)27/h1-13H,(H,21,24)(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cccc([CH]Nc3ccccc3)c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.856
- 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 · 1776873