Molecule card · MolClass #15774
1317907
1317907: 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
- 15774
- InChIKey
- IVLUQIMATHAOFX-UHFFFAOYSA-N
- Canonical SMILES
- CCCN3CNc2c(c(C)c(C(=O)N1CC(C)CC(C)C1)s2)C3(=O)
- Standard InChI
- InChI=1S/C18H25N3O2S/c1-5-6-20-10-19-16-14(17(20)22)13(4)15(24-16)18(23)21-8-11(2)7-12(3)9-21/h10-12H,5-9H2,1-4H3
- Stored Murcko scaffold
- N1=CN[CH]c2cc(sc12)[CH]N3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.346
- 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 · 1317907