Molecule card · MolClass #3054
477-30-5
477-30-5: 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
- 3054
- InChIKey
- NNJPGOLRFBJNIW-UHFFFAOYSA-N
- Canonical SMILES
- CNC2CCc1cc(OC)c(OC)c(OC)c1C3=CC=C(OC)C(=O)C=C23
- Standard InChI
- InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
- Stored Murcko scaffold
- C1=CC=C2c3ccccc3CCCC2=C[CH]1
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 00810#292
- Trimethylcolchicinic acid#1484
- Colchicine#1635
- 477-30-5#8917
- 53278#11213
- 49669917#26303
- 49669494#28580
- COc1cc2CCC(N)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#155254
- COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#156476
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 477-30-5