Molecule card · MolClass #33392
26731892
26731892: 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
- 26731892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33392
- InChIKey
- BFPPVCUENUXUSM-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccc(CCNC(=O)C2CC1Cn3c4cc(C)c(C)cc4(nc3(C1N2(C))))cc5
- Standard InChI
- InChI=1S/C25H30N4O2/c1-15-11-20-21(12-16(15)2)29-14-18-13-22(28(3)23(18)24(29)27-20)25(30)26-10-9-17-5-7-19(31-4)8-6-17/h5-8,11-12,18,22-23H,9-10,13-14H2,1-4H3,(H,26,30)
- Stored Murcko scaffold
- n1c2ccccc2n3c1C4NC([CH]NCCc5ccccc5)CC4C3
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
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.587
- 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 · 26731892