Molecule card · MolClass #31857

26658011

26658011: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 26658011Antifungal Pump Inhibitors · compound_name
MolClass ID: 31857
InChIKey: UAGCNJLEIJMBQW-UHFFFAOYSA-N
Canonical SMILES: OCCNCCSc2nc(C1CCCCC1)n(n2)c3ccccc3Cl
Standard InChI: InChI=1S/C18H25ClN4OS/c19-15-8-4-5-9-16(15)23-17(14-6-2-1-3-7-14)21-18(22-23)25-13-11-20-10-12-24/h4-5,8-9,14,20,24H,1-3,6-7,10-13H2
Stored Murcko scaffold: n1cnn(-c2ccccc2)c1C3CCCCC3

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.

3713371#30695
24827018#40809
22405152#44897
22409156#44995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.983; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26658011