Molecule card · MolClass #31312
26726675
26726675: 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
- 26726675Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31312
- InChIKey
- WCERIWWJONMSNY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NCCNC1(=O))NC2Cc3ccccc3(C2)
- Standard InChI
- InChI=1S/C15H19N3O2/c19-14(9-13-15(20)17-6-5-16-13)18-12-7-10-3-1-2-4-11(10)8-12/h1-4,12-13,16H,5-9H2,(H,17,20)(H,18,19)
- Stored Murcko scaffold
- c1ccc2c(c1)CC(N[CH]CC3[CH]NCCN3)C2
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.
- 24799543#39244
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 26726675