Molecule card · MolClass #28236
26730244
26730244: 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
- 26730244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28236
- InChIKey
- DZCCPAHMXMGHTI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)NNC(=O)C1=NN(C=CC1(=O))c2ccc(F)cc2
- Standard InChI
- InChI=1S/C15H16FN5O3/c1-9(2)17-15(24)19-18-14(23)13-12(22)7-8-21(20-13)11-5-3-10(16)4-6-11/h3-9H,1-2H3,(H,18,23)(H2,17,19,24)
- Stored Murcko scaffold
- N1=C[CH]C=CN1c2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 26730244