Structure of molecule 25717

Molecule card · MolClass #25717

26667075

26667075: 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
26667075Antifungal Pump Inhibitors · compound_name
MolClass ID
25717
InChIKey
QTYAIGBMAJGPIF-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCN2NC1(CCCC(C)C1)NC2=S
Standard InChI
InChI=1S/C13H25N3S/c1-10(2)6-8-16-12(17)14-13(15-16)7-4-5-11(3)9-13/h10-11,15H,4-9H2,1-3H3,(H,14,17)
Stored Murcko scaffold
[N]1[CH]NC2(N1)CCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
255.424 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.185
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 · 26667075