Molecule card · MolClass #15586
3043026
3043026: 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
- 15586
- InChIKey
- ASVWTWHZXJYKGR-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)CCCc1nc(no1)c2ccccc2
- Standard InChI
- InChI=1S/C13H15N3O2/c1-14-11(17)8-5-9-12-15-13(16-18-12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,17)
- Stored Murcko scaffold
- n1ocnc1-c2ccccc2
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.
- Oxalamine citrate salt#1363
- 1987743#15254
- 843610#27909
- 852003#47527
- 24794178#49561
- CD 02761#62020
- SPB 00514#63678
- [ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
- CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3043026