Molecule card · MolClass #17492
1985357
1985357: 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
- 17492
- InChIKey
- QDMCWIHRLTVLIY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCNCC2(C)
- Standard InChI
- InChI=1S/C12H18N2/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(14)2/h3-5,8,11,13H,6-7,9H2,1-2H3
- 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
- 1942993#17178
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 190.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 1985357