Molecule card · MolClass #34819
22414137
22414137: 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
- 22414137Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34819
- InChIKey
- LNYPOIPMMKIPNZ-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(CN1CCCC1))C5C(C#N)=C(N)N(c3ccccc3(C#N))C=4CCCC(=O)C=45
- Standard InChI
- InChI=1S/C29H29N5O2/c1-36-26-12-11-19(15-21(26)18-33-13-4-5-14-33)27-22(17-31)29(32)34(23-8-3-2-7-20(23)16-30)24-9-6-10-25(35)28(24)27/h2-3,7-8,11-12,15,27H,4-6,9-10,13-14,18,32H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC(c3cccc(c3)CN4CCCC4)C=5[CH]CCCC52
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.295
- 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 · 22414137