Molecule card · MolClass #33091

14735084

14735084: 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: 14735084Antifungal Pump Inhibitors · compound_name
MolClass ID: 33091
InChIKey: IPUWCNZNSVCKTI-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C2CC=NN2C(Nc3ccc(cc3)Cl)=S
Standard InChI: InChI=1S/C16H14ClN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21)
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]Nc3ccccc3

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.

CC1CC(O)(N(N=1)C(=O)Nc1ccccc1)c1ccccc1#153519

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.669; 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 · 14735084