Molecule card · MolClass #14424
3187713
3187713: 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
- 14424
- InChIKey
- KZVPJNVAZRIWML-UHFFFAOYSA-N
- Canonical SMILES
- CN5C2C=C(c1ccc(CO)cc1)C(C3C(=O)N(C(N)=O)C(=O)C23)C5(C4CC4)
- Standard InChI
- InChI=1S/C21H23N3O4/c1-23-14-8-13(11-4-2-10(9-25)3-5-11)15(18(23)12-6-7-12)17-16(14)19(26)24(20(17)27)21(22)28/h2-5,8,12,14-18,25H,6-7,9H2,1H3,(H2,22,28)
- Stored Murcko scaffold
- [N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3)C5CC5
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.
- 3189529#14420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 103.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.455
- 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 · 3187713