Structure of molecule 27445

Molecule card · MolClass #27445

864143

864143: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
864143Antifungal Pump Inhibitors · compound_name
864143Mitochondrial Fusion · compound_name
MolClass ID
27445
InChIKey
SQMBFCXUMRMJDT-UHFFFAOYSA-N
Canonical SMILES
CC1CCc4c(C1)c3c5ncnn5(c(NCc2ccco2)nc3s4)
Standard InChI
InChI=1S/C17H17N5OS/c1-10-4-5-13-12(7-10)14-15-19-9-20-22(15)17(21-16(14)24-13)18-8-11-3-2-6-23-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,21)
Stored Murcko scaffold
n1cnn2c(nc3sc4c(c3c12)CCCC4)NCc5occc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
96.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.417 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.44
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 · 864143

  • Mitochondrial Fusion

    Dataset #19 · 864143