Molecule card · MolClass #34996

17512472

17512472: 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: 17512472Antifungal Pump Inhibitors · compound_name
MolClass ID: 34996
InChIKey: HSXDVXSIMYPYTJ-QGMBQPNBSA-N
Canonical SMILES: Cn1c(nnc1SCC(=O)NN=Cc2ccc([N+](=O)[O-])s2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C16H13ClN6O3S2/c1-22-15(10-2-4-11(17)5-3-10)20-21-16(22)27-9-13(24)19-18-8-12-6-7-14(28-12)23(25)26/h2-8H,9H2,1H3,(H,19,24)/b18-8+
Stored Murcko scaffold: n1nc([nH]c1SC[CH]NN=Cc2sccc2)-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.103; 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 · 17512472