Molecule card · MolClass #35040

17507695

17507695: 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: 17507695Antifungal Pump Inhibitors · compound_name
MolClass ID: 35040
InChIKey: NTZJQOPOZSYXJB-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc3nnc(c1ccccc1(O))n3(Cc2ccccc2))NNC(=O)c4ccccc4(O)
Standard InChI: InChI=1S/C24H21N5O4S/c30-19-12-6-4-10-17(19)22-26-28-24(29(22)14-16-8-2-1-3-9-16)34-15-21(32)25-27-23(33)18-11-5-7-13-20(18)31/h1-13,30-31H,14-15H2,(H,25,32)(H,27,33)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SC[CH]NN[CH]c3ccccc3)Cc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.316; 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 · 17507695