Molecule card · MolClass #30405
26661766
26661766: 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
- 26661766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30405
- InChIKey
- VISBLMRPAHCVKF-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc3c(C1)sc4N=C(NN)N(Cc2ccccc2)C(=O)c34
- Standard InChI
- InChI=1S/C17H19N5OS/c1-21-8-7-12-13(10-21)24-15-14(12)16(23)22(17(19-15)20-18)9-11-5-3-2-4-6-11/h2-6H,7-10,18H2,1H3,(H,19,20)
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCNC3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 26661766