Molecule card · MolClass #29452
26726412
26726412: 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
- 26726412Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29452
- InChIKey
- DGTAVWLCVLEGAG-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(O)nc2c1c(nn2(C))c3ccccc3
- Standard InChI
- InChI=1S/C15H15N3O2/c1-18-15-13(11(9-20-2)8-12(19)16-15)14(17-18)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,19)
- Stored Murcko scaffold
- n1cccc2c1[nH]nc2-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.317
- 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 · 26726412