Molecule card · MolClass #32254
47203249
47203249: 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
- 47203249Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32254
- InChIKey
- VPTPLVZQLRTFJZ-UHFFFAOYSA-M
- Canonical SMILES
- c1ccc(cc1)n2c(nnc2[S-])c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)/p-1
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1)-c3ccccc3
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.
- 1951443#15645
- 1948644#18244
- 26671392#28205
- 17507673#32045
- 24780415#33660
- SPB 00265#80749
- SPB 00264#81369
- Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1Cl#152487
- COc1ccc(cc1)c1nnc(S)n1c1cccc(OC)c1#154158
- CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F#154945
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.491
- 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 · 47203249