Molecule card · MolClass #25591
24790201
24790201: 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
- 24790201Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25591
- InChIKey
- VITKMXPVZUWSEJ-UHFFFAOYSA-N
- Canonical SMILES
- OC4c1ccccc1c3c4(nc2CCCCc2[n+]3([O-]))
- Standard InChI
- InChI=1S/C15H14N2O2/c18-15-10-6-2-1-5-9(10)14-13(15)16-11-7-3-4-8-12(11)17(14)19/h1-2,5-6,15,18H,3-4,7-8H2
- Stored Murcko scaffold
- n1c2c([nH+]c3c1CCCC3)-c4ccccc4C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.739
- 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 · 24790201