Molecule card · MolClass #15401
907267
907267: 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
- 15401
- InChIKey
- QNBCPLWFVGLFHO-CYBMUJFWSA-N
- Canonical SMILES
- CN3CCc1cc(O)cc2c4c(O)c(O)ccc4(CC3(c12))
- Standard InChI
- InChI=1S/C17H17NO3/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,19-21H,4-5,7H2,1H3/t13-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cccc4c3C(NCC4)C2
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 01342#628
- LOPAC 00266#770
- LOPAC 00270#896
- LOPAC 00257#1213
- LOPAC 00267#1214
- LOPAC 00265#1217
- Boldine#1314
- R(-) Apomorphine hydrochloride hemihydrate#1322
- Isocorydine (+)#1459
- 3153-55-7#6628
- 3153-55-7#8781
- apomorphine_r#9261
- 850486#35883
- 7975757#37158
- Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O#153716
- Cl.CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#153720
- Br.CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153721
- Br.CCCN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153722
- Br.Oc1ccc2CC3N(CCc4cccc(c34)c2c1O)CC=C#153725
- Cl.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#154128
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.286
- 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 · 907267