Molecule card · MolClass #30336
14718963
14718963: 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
- 14718963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30336
- InChIKey
- XFVDJYLPGSKDJT-NRFANRHFSA-N
- Canonical SMILES
- Cc5nnc(NC(=Nc1ccccc1)N4N=C(C)SC4(c3cccc2ccccc23))s5
- Standard InChI
- InChI=1S/C23H20N6S2/c1-15-26-27-23(31-15)25-22(24-18-11-4-3-5-12-18)29-21(30-16(2)28-29)20-14-8-10-17-9-6-7-13-19(17)20/h3-14,21H,1-2H3,(H,24,25,27)/t21-/m0/s1
- Stored Murcko scaffold
- n1nc(sc1)NC(=Nc2ccccc2)N3N=CSC3c4cccc5ccccc54
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.578 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.344
- 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 · 14718963