Molecule card · MolClass #32597
26665419
26665419: 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
- 26665419Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32597
- InChIKey
- VQHFAVMHTSXTQC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NNC(=O)CCn2c3ccccc3(c1CCCCc12)
- Standard InChI
- InChI=1S/C18H23N3O3/c1-2-24-18(23)20-19-17(22)11-12-21-15-9-5-3-7-13(15)14-8-4-6-10-16(14)21/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · 26665419