Molecule card · MolClass #33982

49734724

49734724: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49734724Antifungal Pump Inhibitors · compound_name
MolClass ID: 33982
InChIKey: PGXBSLMVDBOQFP-UHFFFAOYSA-N
Canonical SMILES: CC3=CC(=O)N4N=C(N1CCC(CC1)C(=O)NCc2ccc(cc2)Cl)SC4(=N3)
Standard InChI: InChI=1S/C19H20ClN5O2S/c1-12-10-16(26)25-18(22-12)28-19(23-25)24-8-6-14(7-9-24)17(27)21-11-13-2-4-15(20)5-3-13/h2-5,10,14H,6-9,11H2,1H3,(H,21,27)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCC([CH]NCc4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.973; 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 · 49734724