Molecule card · MolClass #28340
49716560
49716560: 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
- 49716560Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28340
- InChIKey
- YLAFVPLRJRASQW-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c3cc4nc(C(C)C)c(O)nc4(cc3(nc2(C1CCCCC1)))
- Standard InChI
- InChI=1S/C22H30N4O/c1-4-5-11-26-19-13-17-16(25-22(27)20(23-17)14(2)3)12-18(19)24-21(26)15-9-7-6-8-10-15/h12-15H,4-11H2,1-3H3,(H,25,27)
- Stored Murcko scaffold
- n1ccnc2cc3[nH]c(nc3cc12)C4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.243
- 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 · 49716560