Molecule card · MolClass #34204
51089634
51089634: 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
- 51089634Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34204
- InChIKey
- LRYJHMUBZGFLAV-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCSc1cc(ccc1(OC))c4nc2cnccn2c4(NCc3ccccc3)
- Standard InChI
- InChI=1S/C26H30N4OS/c1-3-4-5-9-16-32-23-17-21(12-13-22(23)31-2)25-26(28-18-20-10-7-6-8-11-20)30-15-14-27-19-24(30)29-25/h6-8,10-15,17,19,28H,3-5,9,16,18H2,1-2H3
- Stored Murcko scaffold
- n1ccn2c(nc(-c3ccccc3)c2NCc4ccccc4)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.513
- 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 · 51089634