Molecule card · MolClass #29049
24832924
24832924: 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
- 24832924Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29049
- InChIKey
- LGUSAYONGHTULV-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(C)nc1cc(ccc12)C(=O)N3N=C(CCOC)CC3(O)C(F)(F)F
- Standard InChI
- InChI=1S/C18H21F3N4O3/c1-4-24-11(2)22-14-9-12(5-6-15(14)24)16(26)25-17(27,18(19,20)21)10-13(23-25)7-8-28-3/h5-6,9,27H,4,7-8,10H2,1-3H3
- Stored Murcko scaffold
- n1c[nH]c2ccc(cc12)[CH]N3N=CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.186
- 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 · 24832924