Molecule card · MolClass #34484
47197480
47197480: 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
- 47197480Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34484
- InChIKey
- XRVYVLMFVYFIAP-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c5ccccc5(nc4(N1CCN(CC1)C(c2ccccc2)c3ccccc3))
- Standard InChI
- InChI=1S/C25H26N4/c1-27-23-15-9-8-14-22(23)26-25(27)29-18-16-28(17-19-29)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,24H,16-19H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1N3CCN(CC3)C(c4ccccc4)c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.37
- 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 · 47197480