Molecule card · MolClass #3867
145627-70-9
145627-70-9: 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
- 3867
- InChIKey
- KOIAGEVXJHBTJX-UHFFFAOYSA-N
- Canonical SMILES
- OC5C(O)C1OC1c3c5(ccc2c4CCCc4(ccc23))
- Standard InChI
- InChI=1S/C17H16O3/c18-14-12-7-6-10-9-3-1-2-8(9)4-5-11(10)13(12)16-17(20-16)15(14)19/h4-7,14-19H,1-3H2
- Stored Murcko scaffold
- O1C2c3c4ccc5c(c4ccc3CCC12)CCC5
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.
- 145679-85-2#5234
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
- 268.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.658
- 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 · 145627-70-9