Molecule card · MolClass #26944

49731946

49731946: 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: 49731946Antifungal Pump Inhibitors · compound_name
MolClass ID: 26944
InChIKey: KBLPVLOHGYMDQP-UHFFFAOYSA-L
Canonical SMILES: Oc3ccc(cc3(N=Nc1c(O)c2c(O)cc(cc2(cc1S(=O)(=O)[O-]))S(=O)(=O)[O-]))Cl
Standard InChI: InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)/p-2
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)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.

4548-53-2#3947
613-65-0#5126
3567-66-6#5611
4548-53-2#7991
613-65-0#8435
3567-66-6#8859
1913669#17873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.998; 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 · 49731946