Molecule card · MolClass #17361
1562566
1562566: 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
- 17361
- InChIKey
- XINLHLGITRDWJY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(OC1CCC(N)CN1)c2(C)
- Standard InChI
- InChI=1S/C13H14N2O/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(14)8-15-13/h3-8H,14H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1Oc2ccccc2
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.
- 26730557#32827
- 26727029#33060
- 24826987#33265
- 26729056#33535
- 17410545#47614
- 17402248#51198
- RF 05259#57422
- NNC(=O)c1cccnc1Oc1ccccc1#154205
- Cc1cc(Cl)ccc1Oc1ccc(N)cn1#154284
- [O-][N+](=O)c1cccnc1Oc1ccc(Cl)cc1#154313
- CCOC(=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1#154961
- Clc1ccc(Oc2ccc(cn2)C#N)cc1#154975
- NC(=S)c1ccc(Oc2ccc(Cl)cc2)nc1#154976
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.62
- 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 · 1562566