Molecule card · MolClass #32143
85147329
85147329: 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
- 85147329Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32143
- InChIKey
- JMCYLPNDPFSBAF-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CO)Oc2cc(NCc1ccccc1C(F)(F)F)c3ncn(C(C)C)c3(c2)
- Standard InChI
- InChI=1S/C22H26F3N3O2/c1-4-16(12-29)30-17-9-19(21-20(10-17)28(13-27-21)14(2)3)26-11-15-7-5-6-8-18(15)22(23,24)25/h5-10,13-14,16,26,29H,4,11-12H2,1-3H3
- Stored Murcko scaffold
- n1c[nH]c2cccc(NCc3ccccc3)c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.809
- 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 · 85147329