Molecule card · MolClass #29784
49719196
49719196: 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
- 49719196Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29784
- InChIKey
- VLHUOZFADHGPQI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCCCO1)N2CCCC(C2)N3CCN(CC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H33FN4O2/c23-19-5-7-20(8-6-19)24-13-15-25(16-14-24)21-4-3-10-26(18-21)22(28)9-12-27-11-1-2-17-29-27/h5-8,21H,1-4,9-18H2
- Stored Murcko scaffold
- O1N(CC[CH]N2CCCC(N3CCN(c4ccccc4)CC3)C2)CCCC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.236
- 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 · 49719196