Molecule card · MolClass #18016
1236131
1236131: 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
- 18016
- InChIKey
- IPZCRVUYKCHVKH-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(NCCc1ccccc1)C2(CCCCC2)O3
- Standard InChI
- InChI=1S/C17H21NO2/c19-16-13-15(17(20-16)10-5-2-6-11-17)18-12-9-14-7-3-1-4-8-14/h1,3-4,7-8,13,18H,2,5-6,9-12H2
- Stored Murcko scaffold
- O1[CH]C=C(NCCc2ccccc2)C13CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 1236131