Molecule card · MolClass #34163

3715465

3715465: 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: 3715465Antifungal Pump Inhibitors · compound_name
MolClass ID: 34163
InChIKey: SCXFVENYQZYDMK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c2ccc3nnn(OCC(=O)Nc1cccc(C#N)c1)c3(c2)
Standard InChI: InChI=1S/C19H20N6O4S/c1-3-24(4-2)30(27,28)16-8-9-17-18(11-16)25(23-22-17)29-13-19(26)21-15-7-5-6-14(10-15)12-20/h5-11H,3-4,13H2,1-2H3,(H,21,26)
Stored Murcko scaffold: n1nn(OC[CH]Nc2ccccc2)c3ccccc13

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.

3716849#30236
24825547#36278
24825586#36804
24826389#37146
24826386#37414
22408659#37722
22406647#39023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.504; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 3715465