Molecule card · MolClass #35340
14725642
14725642: 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
- 14725642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35340
- InChIKey
- GMAQWFNOXAPALG-SSDVNMTOSA-N
- Canonical SMILES
- Cc2cc(C=NNC(=O)CC1(C)(OCCO1))c(C)n2c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C19H21Cl2N3O3/c1-12-8-14(11-22-23-18(25)10-19(3)26-6-7-27-19)13(2)24(12)15-4-5-16(20)17(21)9-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,25)/b22-11+
- Stored Murcko scaffold
- N(=Cc1ccn(c1)-c2ccccc2)N[CH]CC3OCCO3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.409
- 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 · 14725642