Molecule card · MolClass #27708

7974951

7974951: 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: 7974951Antifungal Pump Inhibitors · compound_name
7974951Mitochondrial Fusion · compound_name
MolClass ID: 27708
InChIKey: IHYCWHDELTTWEI-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2csc3ncn4cnnc4(c23)
Standard InChI: InChI=1S/C13H8N4S/c1-2-4-9(5-3-1)10-6-18-13-11(10)12-16-15-8-17(12)7-14-13/h1-8H
Stored Murcko scaffold: n1nc2c3c(ncn2c1)scc3-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.

CC(C)c1ccc(cc1)c1csc2N=Cn3c(C)nnc3c21#151424

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.841; 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 · 7974951
Mitochondrial Fusion
Dataset #19 · 7974951