Molecule card · MolClass #23642
ZINC20740005
ZINC20740005: 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
- ZINC20740005Metabolite Likeness · compound_name
- MolClass ID
- 23642
- InChIKey
- OYCUEFOJUKTHBP-UHFFFAOYSA-M
- Canonical SMILES
- Cc1ccc(cn1)C(=O)NCCCNC(=O)c2nc([O-])c3ccccc3(n2)
- Standard InChI
- InChI=1S/C19H19N5O3/c1-12-7-8-13(11-22-12)17(25)20-9-4-10-21-19(27)16-23-15-6-3-2-5-14(15)18(26)24-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,25)(H,21,27)(H,23,24,26)/p-1
- Stored Murcko scaffold
- n1cccc(c1)[CH]NCCCN[CH]c2ncc3ccccc3n2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.538
- 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 · ZINC20740005