Molecule card · MolClass #32145
26730191
26730191: 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
- 26730191Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32145
- InChIKey
- FMIGUFAJGVNVRR-ZHACJKMWSA-N
- Canonical SMILES
- COc4ccc(cc4(NC=Cc3nnnn3(c1ccc2ccccc2(c1))))C(F)(F)F
- Standard InChI
- InChI=1S/C21H16F3N5O/c1-30-19-9-7-16(21(22,23)24)13-18(19)25-11-10-20-26-27-28-29(20)17-8-6-14-4-2-3-5-15(14)12-17/h2-13,25H,1H3/b11-10+
- Stored Murcko scaffold
- n1nc(C=CNc2ccccc2)n(n1)-c3ccc4ccccc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.691
- 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 · 26730191