Molecule card · MolClass #24686
3660-0494
3660-0494: 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
- Imported compound names
- 3660-0494Compound aggregation · compound_name
- MolClass ID
- 24686
- InChIKey
- NLTCTNSBZNZOSK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3cc(c2nonc2c3[N+](=O)[O-])N4CCCCC4
- Standard InChI
- InChI=1S/C18H19N5O4/c1-26-13-7-5-12(6-8-13)19-14-11-15(22-9-3-2-4-10-22)16-17(21-27-20-16)18(14)23(24)25/h5-8,11,19H,2-4,9-10H2,1H3
- Stored Murcko scaffold
- n1onc2c1cc(cc2N3CCCCC3)Nc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.742
- 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.
Compound aggregation
Dataset #16 · 3660-0494