Molecule card · MolClass #17178
1942993
1942993: 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
- 17178
- InChIKey
- LWKATNRNJGJLAS-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CCN1)c2ccc(c(c2)NCCO)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCNCC2
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.
- LOPAC 00545#203
- LOPAC 00542#1040
- Dropropizine (R,S)#1620
- 92-54-6#5328
- 1985357#17492
- 22405328#28808
- 14726915#29881
- 14719166#31755
- 14731777#35293
- 24781204#46078
- 14726095#51849
- 7976159#51965
- Cl.COc1ccccc1N1CCNCC1#153840
- Cl.Cl.Clc1cccc(c1)N1CCNCC1#153841
- [O-][N+](=O)c1cc(ccc1N1CCN(CCO)CC1)C(F)(F)F#154144
- Cl.FC(F)(F)c1cccc(N2CCNCC2)c1#155917
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.902
- 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 · 1942993