Molecule card · MolClass #16383
1120853
1120853: 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
- 16383
- InChIKey
- VXZSAQBNQMCURK-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(CC(=O)Nc2cccc1ccccc12)=C(O)C3)
- Standard InChI
- InChI=1S/C20H21NO3/c1-20(2)11-17(22)15(18(23)12-20)10-19(24)21-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,22H,10-12H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2N[CH]CC3=CCCC[CH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 1120853