Structure of molecule 26537

Molecule card · MolClass #26537

7966877

7966877: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
7966877Antifungal Pump Inhibitors · compound_name
7966877Mitochondrial Fusion · compound_name
MolClass ID
26537
InChIKey
XZMZBIBRSIFFNG-UHFFFAOYSA-N
Canonical SMILES
CN1CCc2c(C1)sc3NC(NC(=O)c23)c4ccc(cc4)SC
Standard InChI
InChI=1S/C17H19N3OS2/c1-20-8-7-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-3-5-11(22-2)6-4-10/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)
Stored Murcko scaffold
s1c2NC(N[CH]c2c3c1CNCC3)c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
97.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.485 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.588
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 · 7966877

  • Mitochondrial Fusion

    Dataset #19 · 7966877