Molecule card · MolClass #15026
1364217
1364217: 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
- 15026
- InChIKey
- IFGXGQPWAMQGSM-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2CN1C(=O)C4C(NC1S2)c5ccccc5(CC34(CCCC3))
- Standard InChI
- InChI=1S/C19H17N3OS/c20-10-13-11-22-17(23)15-16(21-18(22)24-13)14-6-2-1-5-12(14)9-19(15)7-3-4-8-19/h1-2,5-6,13H,3-4,7-9,11H2
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C3=C1c4ccccc4CC35CCCC5
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.
- 24801018#26860
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.209
- 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 · 1364217