Molecule card · MolClass #32051

17509849

17509849: 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: 17509849Antifungal Pump Inhibitors · compound_name
17509849Mitochondrial Fusion · compound_name
MolClass ID: 32051
InChIKey: ITGATILNQMEVOW-UHFFFAOYSA-N
Canonical SMILES: CCC(C)N1C(=O)c3c(NC1=S)c2cc(ccc2s3)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H13N3O3S2/c1-3-7(2)16-13(18)12-11(15-14(16)21)9-6-8(17(19)20)4-5-10(9)22-12/h4-7H,3H2,1-2H3,(H,15,21)
Stored Murcko scaffold: [N]1[CH]Nc2c(sc3ccccc32)[CH]1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 135.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.199; 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 · 17509849
Mitochondrial Fusion
Dataset #19 · 17509849