Molecule card · MolClass #4258
476-71-1
476-71-1: 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
- 4258
- InChIKey
- ZMNSHBTYBQNBPV-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CCN(C)C4Cc1cc5OCOc5(cc1c(c2(O))c34)
- Standard InChI
- InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3
- Stored Murcko scaffold
- O1c2cc3-c4cccc5c4C(NCC5)Cc3cc2OC1
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.
- 2565-01-7#8192
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.506
- 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 · 476-71-1