Molecule card · MolClass #15197
1988650
1988650: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7966795Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15197
- InChIKey
- LIHHYZMNCFRNTP-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCN1c4nnc(NC(=O)CN3C(=O)Oc2ccccc23)s4
- Standard InChI
- InChI=1S/C17H19N5O3S/c1-11-6-4-5-9-21(11)16-20-19-15(26-16)18-14(23)10-22-12-7-2-3-8-13(12)25-17(22)24/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,19,23)
- Stored Murcko scaffold
- n1nc(sc1N[CH]CN2[CH]Oc3ccccc32)N4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1988650
Antifungal Pump Inhibitors
Dataset #18 · 7966795