Molecule card · MolClass #34014
24791220
24791220: 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
- 24791220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34014
- InChIKey
- MWHHTFVGQMSCKQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c4nc(N)nc(CSc3nc1c(C(=O)N(C)C(=O)N1(C))n3(Cc2ccccc2(F)))n4
- Standard InChI
- InChI=1S/C20H22FN9O2S/c1-27(2)18-24-13(23-17(22)26-18)10-33-19-25-15-14(16(31)29(4)20(32)28(15)3)30(19)9-11-7-5-6-8-12(11)21/h5-8H,9-10H2,1-4H3,(H2,22,23,24,26)
- Stored Murcko scaffold
- n1cnc(nc1)CSc2nc3ncncc3n2Cc4ccccc4
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
- 10
- 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
- 151.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.729
- 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 · 24791220