Molecule card · MolClass #17308
1977144
1977144: 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
- 17308
- InChIKey
- QSLFJQVVLGJPGN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)n5cc(c2ccccc2)c4c(NCCCN3CCOCC3)ncnc45
- Standard InChI
- InChI=1S/C27H31N5O2/c1-2-34-23-11-9-22(10-12-23)32-19-24(21-7-4-3-5-8-21)25-26(29-20-30-27(25)32)28-13-6-14-31-15-17-33-18-16-31/h3-5,7-12,19-20H,2,6,13-18H2,1H3,(H,28,29,30)
- Stored Murcko scaffold
- n1cnc2c(c1NCCCN3CCOCC3)c(cn2-c4ccccc4)-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · 1977144