Molecule card · MolClass #30473
49815811
49815811: 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
- 49815811Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30473
- InChIKey
- JVLXCXDSEDRLFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)NC(=O)c3ccc(C)c(c3)NC(=O)c4cccc(c4)c5cnnc(O)c5
- Standard InChI
- InChI=1S/C30H23F3N6O3/c1-17-6-7-21(9-26(17)37-29(42)20-5-3-4-19(8-20)22-10-27(40)38-35-14-22)28(41)36-24-11-23(30(31,32)33)12-25(13-24)39-15-18(2)34-16-39/h3-16H,1-2H3,(H,36,41)(H,37,42)(H,38,40)
- Stored Murcko scaffold
- n1ncc(cc1)-c2cccc([CH]Nc3cccc([CH]Nc4cccc(c4)-n5cncc5)c3)c2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 572.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.655
- 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 · 49815811