Molecule card · MolClass #17068
1965312
1965312: 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
- 17068
- InChIKey
- LDNYSRWWEVOTRP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCC=1C(=O)C(C)C2=CC(CCC)(NCC=12)C(=O)OC
- Standard InChI
- InChI=1S/C19H29NO3/c1-5-7-8-9-14-16-12-20-19(10-6-2,18(22)23-4)11-15(16)13(3)17(14)21/h11,13,20H,5-10,12H2,1-4H3
- Stored Murcko scaffold
- C=1[CH]CC2=CCNCC12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.025
- 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 · 1965312