Molecule card · MolClass #27450
24817567
24817567: 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
- 24817567Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27450
- InChIKey
- HGWUCVMDLHSMRP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cnc1c(cnn1(C))c2(OC(CCN)C(F)(F)F)
- Standard InChI
- InChI=1S/C14H17F3N4O3/c1-3-23-13(22)9-6-19-12-8(7-20-21(12)2)11(9)24-10(4-5-18)14(15,16)17/h6-7,10H,3-5,18H2,1-2H3
- Stored Murcko scaffold
- n1cc2cccnc2[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.
- LOPAC 01346#391
- LOPAC 00074#1177
- 1912088#15585
- 1969289#16710
- 8012-8541#24569
- 26661806#25581
- 24819244#26501
- 26726896#26756
- 845096#27197
- 26727022#28108
- 17411538#28778
- 24833166#29975
- 4244028#32542
- 862617#36481
- 17410196#37037
- 24821260#37430
- 7966791#38279
- 17402804#38514
- 14727646#46224
- Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C#154129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.747
- 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 · 24817567