Molecule card · MolClass #15392
1641369
1641369: 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
- 15392
- InChIKey
- RVLXFOCYJYKIIX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(N)c2c1CC(C)(C)OCc1c(nc2s3)N4CCOCC4
- Standard InChI
- InChI=1S/C19H25N3O4S/c1-4-25-18(23)15-14(20)13-11-9-19(2,3)26-10-12(11)16(21-17(13)27-15)22-5-7-24-8-6-22/h4-10,20H2,1-3H3
- Stored Murcko scaffold
- n1c2sccc2c3c(c1N4CCOCC4)COCC3
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.
- 24796087#30289
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.817
- 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 · 1641369