Molecule card · MolClass #4224
NOCAS_M104
NOCAS_M104: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4224
- InChIKey
- UTSVPXMQSFGQTM-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc2OC1OC=CC1c2c4Oc5cccc(O)c5(C(=O)c34)
- Standard InChI
- InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3
- Stored Murcko scaffold
- O1C=CC2c3c(OC12)ccc4[CH]c5ccccc5Oc43
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.
- 58086-32-1#3781
- 22897-08-1#3898
- 30461-65-5#4286
- NOCAS_M38#7012
- 58086-32-1#7890
- 30461-65-5#8453
- 22897-08-1#8992
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 74.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.648
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M104
Ames Categorization
Dataset #6 · 10048-13-2