Molecule card · MolClass #32520
49818462
49818462: 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
- 49818462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32520
- InChIKey
- HTMFZKRSIQONFZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCn1cnnn1)NC2CCCN(C2)Cc3ccccc3(F)
- Standard InChI
- InChI=1S/C16H21FN6O/c17-15-6-2-1-4-13(15)10-22-8-3-5-14(11-22)19-16(24)7-9-23-12-18-20-21-23/h1-2,4,6,12,14H,3,5,7-11H2,(H,19,24)
- Stored Murcko scaffold
- n1ncn(n1)CC[CH]NC2CN(Cc3ccccc3)CCC2
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
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.807
- 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 · 49818462