Molecule card · MolClass #16643
1684657
1684657: 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
- 16643
- InChIKey
- KAIMAPGPSLRDDN-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc(c(O)cc1(O))C(=O)Cc3nc2ccccc2n3(C)
- Standard InChI
- InChI=1S/C18H18N2O3/c1-3-11-8-12(16(22)9-15(11)21)17(23)10-18-19-13-6-4-5-7-14(13)20(18)2/h4-9,21-22H,3,10H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C[CH]c3ccccc3
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.
- 24828663#48998
- CCCCCCc1cc(c(O)cc1O)C(=O)Cc1nc2ccccc2n1C#152765
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 75.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.712
- 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 · 1684657