Molecule card · MolClass #12101
3614392
3614392: 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
- 12101
- InChIKey
- UKFIJXAAAWXQKV-BJMVGYQFSA-N
- Canonical SMILES
- ONC(=O)C=Cc1ccc(cc1)OCc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H14ClNO3/c17-14-6-1-13(2-7-14)11-21-15-8-3-12(4-9-15)5-10-16(19)18-20/h1-10,20H,11H2,(H,18,19)/b10-5+
- Stored Murcko scaffold
- O(c1ccccc1)Cc2ccccc2
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 00909#433
- LOPAC 00132#828
- LOPAC 01274#1118
- Monobenzone#1994
- 163930-30-1#3783
- 61439-60-9#6515
- 3048-12-2#8029
- 9884593#9522
- 9798284#9531
- 3614389#12100
- 3614394#12102
- 3891#22259
- 103673719#25169
- 22404295#34897
- 24793247#49557
- 22416576#49863
- 22413754#49899
- 22408201#50033
- 22405294#50194
- 17504094#50718
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.86
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3614392