Molecule card · MolClass #33398
14720922
14720922: 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
- 14720922Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33398
- InChIKey
- NRBMVUNZMHHPHC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cc4nnc(NC(=O)Cn3cnc2c3(C(=O)N(C)C(=O)N2(C)))s4
- Standard InChI
- InChI=1S/C19H19N7O4S/c1-24-16-15(17(28)25(2)19(24)29)26(10-20-16)9-13(27)21-18-23-22-14(31-18)8-11-4-6-12(30-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,21,23,27)
- Stored Murcko scaffold
- n1nc(sc1N[CH]Cn2cnc3ncncc32)Cc4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.539
- 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 · 14720922