Molecule card · MolClass #15267
1561709
1561709: 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
- 15267
- InChIKey
- XVCLEDDTBIKWQD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3coc2c3(cc1C(C)CC(=O)Oc1c2I)
- Standard InChI
- InChI=1S/C13H9IO3/c1-6-3-10(15)17-13-8(6)4-9-7(2)5-16-12(9)11(13)14/h3-5H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3ccoc3cc12
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.
- Trioxsalen#1370
- Methoxy-8-psoralen#1617
- IMPERATORIN#2153
- PEUCEDANIN#2156
- 482-27-9#3824
- 484-20-8#4168
- 66-97-7#6023
- 85272337#29473
- 47195977#30802
- 26725091#32315
- 22405482#32529
- 49646075#34417
- 22405494#40476
- 7975427#40774
- 22405518#41335
- 4251913#42313
- 7977599#42345
- 4240731#44032
- 22405526#45142
- Oc1c2ccoc2cc2OC(=O)C=Cc12#156037
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.114 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.604
- 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 · 1561709