Molecule card · MolClass #32643
49715006
49715006: 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
- 49715006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32643
- InChIKey
- DVZTVFGTAUKENV-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN3C(C=1)=NC(O)=C(C(=O)NCCN2CCOCC2)C3(=O)
- Standard InChI
- InChI=1S/C16H20N4O4/c1-11-2-4-20-12(10-11)18-15(22)13(16(20)23)14(21)17-3-5-19-6-8-24-9-7-19/h2,4,10,22H,3,5-9H2,1H3,(H,17,21)
- Stored Murcko scaffold
- N=1C=C([CH]NCCN2CCOCC2)[CH]N3C=CC=CC13
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.117
- 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 · 49715006