Molecule card · MolClass #16429
1975059
1975059: 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
- 16429
- InChIKey
- GQDOAJUAWQIXGO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C)n(C(=O)CSc1nnc(o1)c2ccccc2)c4ccccc34
- Standard InChI
- InChI=1S/C20H17N3O2S/c1-13-14(2)23(17-11-7-6-10-16(13)17)18(24)12-26-20-22-21-19(25-20)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1SC[CH]n2ccc3ccccc32)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.164
- 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 · 1975059