Molecule card · MolClass #29153

81066720

81066720: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 81066720Antifungal Pump Inhibitors · compound_name
MolClass ID: 29153
InChIKey: DWGHVINYZIQRJJ-KLWORTDUSA-N
Canonical SMILES: CC3NS(=O)(=O)C4CC1C=CC4(O1)(C3(OC(=O)Nc2ccc(cc2[N+](=O)[O-])C(F)(F)F))
Standard InChI: InChI=1S/C17H16F3N3O7S/c1-8-14(16-5-4-10(30-16)7-13(16)31(27,28)22-8)29-15(24)21-11-3-2-9(17(18,19)20)6-12(11)23(25)26/h2-6,8,10,13-14,22H,7H2,1H3,(H,21,24)/t8-,10-,13-,14-,16+/m0/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2CNSC3CC4OC23C=C4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.667; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 81066720