Molecule card · MolClass #30228
14738341
14738341: 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
- 14738341Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30228
- InChIKey
- KQZCVDORJSMJOB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(CNC(=O)CCc1c(C)nc2nc(C)nn2(c1(C)))OCC
- Standard InChI
- InChI=1S/C17H27N5O3/c1-6-24-16(25-7-2)10-18-15(23)9-8-14-11(3)19-17-20-13(5)21-22(17)12(14)4/h16H,6-10H2,1-5H3,(H,18,23)
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.888
- 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 · 14738341