Molecule card · MolClass #17135
1980602
1980602: 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
- 17135
- InChIKey
- MELLTYNQRFFHNA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2c3c(C)c(C)ccc3(C(C)CC12(CCCCC1))
- Standard InChI
- InChI=1S/C19H27NO/c1-13-8-9-17-14(2)12-19(10-6-5-7-11-19)20(16(4)21)18(17)15(13)3/h8-9,14H,5-7,10-12H2,1-4H3
- Stored Murcko scaffold
- [N]1c2ccccc2CCC13CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.821
- 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 · 1980602