Molecule card · MolClass #18032
3121450
3121450: 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
- 18032
- InChIKey
- JHFHUWGRQADCRB-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)N1CCOCC1)SC5Nc2ccccc2c4nc3ccccc3n45
- Standard InChI
- InChI=1S/C22H22N4O2S/c1-2-19(21(27)25-11-13-28-14-12-25)29-22-24-16-8-4-3-7-15(16)20-23-17-9-5-6-10-18(17)26(20)22/h3-10,19H,2,11-14H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2-c3nc4ccccc4n3C1SC[CH]N5CCOCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.167
- 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 · 3121450