Molecule card · MolClass #34755
26661276
26661276: 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
- 26661276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34755
- InChIKey
- BXRAFXNEKLPJBL-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)CC(=O)Nc2cc(ccc2(OCCOC))C(F)(F)F
- Standard InChI
- InChI=1S/C18H26F3N3O3/c1-3-23-6-8-24(9-7-23)13-17(25)22-15-12-14(18(19,20)21)4-5-16(15)27-11-10-26-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2CCNCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.517
- 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 · 26661276