Molecule card · MolClass #15845
1638859
1638859: 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
- 15845
- InChIKey
- HSBBCDCLILWMKZ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)CNC(=O)CN2CNc4c(C2(=O))c3CCCCc3s4
- Standard InChI
- InChI=1S/C19H25N5O3S/c1-22-6-8-23(9-7-22)16(26)10-20-15(25)11-24-12-21-18-17(19(24)27)13-4-2-3-5-14(13)28-18/h12H,2-11H2,1H3,(H,20,25)
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCCC3)C[CH]NC[CH]N4CCNCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.544
- 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 · 1638859