Molecule card · MolClass #15484
1940135
1940135: 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
- 15484
- InChIKey
- JPDIISCNKYBMAY-LIASXULMSA-N
- Canonical SMILES
- CC34(CCCCC4(CCC2C3(CCC1(C)(C2(CCC1(O)(CC#N))))))
- Standard InChI
- InChI=1S/C21H33NO/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)13-14-22/h15-18,23H,3-13H2,1-2H3/t15?,16?,17?,18?,19-,20-,21+/m0/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CCC3C4CCCC4CCC23
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 00673#7
- LOPAC 00683#94
- LOPAC 01126#824
- LOPAC 01166#929
- Lithocholic acid#1353
- Urosiol#1445
- Chenodiol#1566
- Glycocholic acid#1675
- 83-44-3#3191
- 1253-84-5#4727
- 434-13-9#4992
- 81-25-4#5088
- 83-44-3#8243
- 81-25-4#8961
- 24867469#9379
- 11957655#9437
- 11957443#9495
- 9883500#9523
- 3053987#11924
- 1000071#18106
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
- 44.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.637
- 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 · 1940135