Molecule card · MolClass #17535
3123638
3123638: 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
- 17535
- InChIKey
- BBCWKVWMUOILAE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)N2CCN(CC2)C(=O)c3nc(no3)C4CCNCC4
- Standard InChI
- InChI=1S/C20H21N5O2/c1-14-3-4-17(15(2)13-14)24-9-11-25(12-10-24)20(26)19-22-18(23-27-19)16-5-7-21-8-6-16/h3-8,13H,9-12H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2noc(n2)[CH]N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.852
- 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 · 3123638