Molecule card · MolClass #27555

56323534

56323534: 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: 56323534Antifungal Pump Inhibitors · compound_name
MolClass ID: 27555
InChIKey: PJVKGFXIQQHIFP-UHFFFAOYSA-N
Canonical SMILES: CN3N=C(C(=O)NNC(=O)C1CSC2(C)(CCC(=O)N12))c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C18H19N5O4S/c1-18-8-7-13(24)23(18)12(9-28-18)15(25)19-20-16(26)14-10-5-3-4-6-11(10)17(27)22(2)21-14/h3-6,12H,7-9H2,1-2H3,(H,19,25)(H,20,26)
Stored Murcko scaffold: n1nc([CH]NN[CH]C2N3[CH]CCC3SC2)c4ccccc4c1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.319; 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 · 56323534