Molecule card · MolClass #34472

47202232

47202232: 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: 47202232Antifungal Pump Inhibitors · compound_name
MolClass ID: 34472
InChIKey: WNIHCDKRHQZZIR-RGVLZGJSSA-N
Canonical SMILES: NC(NN=Cc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4))=S
Standard InChI: InChI=1S/C18H23N3S/c19-17(22)21-20-11-12-1-3-16(4-2-12)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H3,19,21,22)/b20-11+
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1244471#13035
1537846#13040
24827494#49025
24802670#49449
24780962#49808
22415508#49846
22403230#50219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.363; 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 · 47202232