Molecule card · MolClass #35403
4258294
4258294: 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
- 4258294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35403
- InChIKey
- NCGSTBZSFCHECQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCN2(CCCNC(=O)c1cccnc1)
- Standard InChI
- InChI=1S/C13H17N3O2/c17-12-5-2-8-16(12)9-3-7-15-13(18)11-4-1-6-14-10-11/h1,4,6,10H,2-3,5,7-9H2,(H,15,18)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NCCCN2[CH]CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.153
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 4258294