Molecule card · MolClass #34008
17505021
17505021: 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
- 17505021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34008
- InChIKey
- RRMOQFMMZFHSAG-XFXZXTDPSA-N
- Canonical SMILES
- Cc1cccc(c1)N4C(=O)C(=CNNc3nc2c(C(=O)N(C)C(=O)N2(C))n3(C))C(=O)NC4=S
- Standard InChI
- InChI=1S/C20H20N8O4S/c1-10-6-5-7-11(8-10)28-16(30)12(15(29)23-19(28)33)9-21-24-18-22-14-13(25(18)2)17(31)27(4)20(32)26(14)3/h5-9,21H,1-4H3,(H,22,24)(H,23,29,33)/b12-9-
- Stored Murcko scaffold
- n1cnc2nc(NNC=C3[CH]N[CH]N([CH]3)c4ccccc4)[nH]c2c1
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.329
- 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 · 17505021