Molecule card · MolClass #3980
151378-31-3
151378-31-3: 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
- 3980
- InChIKey
- NMPLAKBDLDQRBO-UHFFFAOYSA-N
- Canonical SMILES
- OC1C(O)C6OC36(c4cc5ccccc5(cc4(c2cccc1c23)))
- Standard InChI
- InChI=1S/C20H14O3/c21-17-13-7-3-6-12-14-8-10-4-1-2-5-11(10)9-15(14)20(16(12)13)19(23-20)18(17)22/h1-9,17-19,21-22H
- Stored Murcko scaffold
- O1C2CCc3cccc4-c5cc6ccccc6cc5C12c43
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.246
- 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 · 151378-31-3