Molecule card · MolClass #35089

17504660

17504660: 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: 17504660Antifungal Pump Inhibitors · compound_name
MolClass ID: 35089
InChIKey: HOCOMABXPVXZMW-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)Nc5nnc(SCC(=O)Nc2ccc4c(c2)oc3ccccc34)s5
Standard InChI: InChI=1S/C24H18N4O3S2/c1-14-5-4-6-15(11-14)22(30)26-23-27-28-24(33-23)32-13-21(29)25-16-9-10-18-17-7-2-3-8-19(17)31-20(18)12-16/h2-12H,13H2,1H3,(H,25,29)(H,26,27,30)
Stored Murcko scaffold: n1nc(sc1SC[CH]Nc2ccc3c(oc4ccccc43)c2)N[CH]c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.328; 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 · 17504660