Molecule card · MolClass #17992
1918337
1918337: 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
- 17992
- InChIKey
- WAWMUTFBFMUFCV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)NC=C2C(=O)CC(C)(C)CC2(=O)
- Standard InChI
- InChI=1S/C16H19NO3/c1-10-4-5-13(18)12(6-10)17-9-11-14(19)7-16(2,3)8-15(11)20/h4-6,9,17-18H,7-8H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]CCC[CH]2
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.
- 22414089#34824
- CSc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1#152181
- CC1(C)CC(=O)C(=CNc2ccccc2F)C(=O)C1#152240
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.154
- 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 · 1918337