Molecule card · MolClass #29206
14725214
14725214: 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
- 14725214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29206
- InChIKey
- QLNGOMDFWHNADQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn4c(c1)nc(C)c4(c3csc(NCc2ccccc2)n3)
- Standard InChI
- InChI=1S/C19H18N4S/c1-13-8-9-23-17(10-13)21-14(2)18(23)16-12-24-19(22-16)20-11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- n1cc(-c2nc(sc2)NCc3ccccc3)n4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.877
- 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 · 14725214