Molecule card · MolClass #32480

24828513

24828513: 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: 24828513Antifungal Pump Inhibitors · compound_name
MolClass ID: 32480
InChIKey: KZZVKBLBJNDZQP-UHFFFAOYSA-N
Canonical SMILES: CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)(C=C(OC(=C1)c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C26H35N2O5PS/c1-3-28(4-2,18-11-12-20-35(30,31)32)19-17-27-34(29)21-25(23-13-7-5-8-14-23)33-26(22-34)24-15-9-6-10-16-24/h5-10,13-16,21-22H,3-4,11-12,17-20H2,1-2H3,(H-,27,29,30,31,32)
Stored Murcko scaffold: O1C(=CPC=C1c2ccccc2)c3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.397; 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 · 24828513