Molecule card · MolClass #13800
3131449
3131449: 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
- 13800
- InChIKey
- DCZXSNAFUJXMBY-SJORKVTESA-N
- Canonical SMILES
- COc1cccc(c1)C2Oc3ccc(cc3(C(=O)C2(O)))OC
- Standard InChI
- InChI=1S/C17H16O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-9-12(21-2)6-7-14(13)22-17/h3-9,16-17,19H,1-2H3/t16-,17+/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]CC1c3ccccc3
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 01251#1114
- Naringenine#1557
- Hesperetin#1761
- NARINGENIN#2250
- 2927290#10308
- 443758#11152
- 3130501#13829
- 2065729#13845
- 26725093#33147
- 24841453#48894
- 22406116#50122
- BTB 14847#65697
- CS(=O)(=O)OC1C(=O)c2ccccc2OC1c1ccc(Br)cc1#151774
- COc1ccc(cc1O)C1CC(=O)c2c(O)cc(O)cc2O1#155433
- Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)c(O)c1#156044
- COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1#156198
- O=C1CC(Oc2ccccc12)c1ccccc1#156265
- COc1cc(OC)c2C(=O)CC(Oc2c1)c1ccccc1#156371
- Oc1ccc(cc1)C1CC(=O)c2ccccc2O1#156382
- OC1C(Oc2cc(O)ccc2C1=O)c1cc(O)c(O)c(O)c1#156438
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.742
- 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 · 3131449