Molecule card · MolClass #29651
24819030
24819030: 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
- 24819030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29651
- InChIKey
- QMIMQPBZUFLTON-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc1c(c(C)nn1(CC))c3(NCCN2CCOCC2)
- Standard InChI
- InChI=1S/C18H27N5O3/c1-4-23-17-15(13(3)21-23)16(14(12-20-17)18(24)26-5-2)19-6-7-22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- n1cc2c(nccc2NCCN3CCOCC3)[nH]1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.92
- 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 · 24819030