Molecule card · MolClass #34541
26668015
26668015: 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
- 26668015Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34541
- InChIKey
- IEGMTTKVVMLJFA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc(C#N)c(nc2(c1))N3CCN(CC3)Cc4nnnn4(CCC(C)C)
- Standard InChI
- InChI=1S/C22H28N8O/c1-16(2)6-7-30-21(25-26-27-30)15-28-8-10-29(11-9-28)22-18(14-23)12-17-4-5-19(31-3)13-20(17)24-22/h4-5,12-13,16H,6-11,15H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN2CCN(c3nc4ccccc4cc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 · 26668015