Molecule card · MolClass #17101
1348362
1348362: 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
- 17101
- InChIKey
- GWLFYFDIYJMTCS-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3ccc(cc3(c1CCCC(O)c12))C4CCCCC4
- Standard InChI
- InChI=1S/C20H27NO/c1-2-21-18-12-11-15(14-7-4-3-5-8-14)13-17(18)16-9-6-10-19(22)20(16)21/h11-14,19,22H,2-10H2,1H3
- Stored Murcko scaffold
- c1cc(cc2c1[nH]c3c2CCCC3)C4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1348362