Molecule card · MolClass #35481
860465
860465: 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
- 860465Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35481
- InChIKey
- FJRMCOXONITOLM-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)n4c6N=CN(CC2CCCO2)C(=O)c6(c3nc5ccccc5(nc34)))OC
- Standard InChI
- InChI=1S/C25H23N5O4/c1-32-17-10-15(11-18(12-17)33-2)30-23-21(22-24(30)28-20-8-4-3-7-19(20)27-22)25(31)29(14-26-23)13-16-6-5-9-34-16/h3-4,7-8,10-12,14,16H,5-6,9,13H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2c3nc4ccccc4nc3n(-c5ccccc5)c12)CC6OCCC6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.49
- 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 · 860465