Structure of molecule 29791

Molecule card · MolClass #29791

14734411

14734411: 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
14734411Antifungal Pump Inhibitors · compound_name
MolClass ID
29791
InChIKey
XLDGEEWAVVVKQN-UHFFFAOYSA-N
Canonical SMILES
OC=2N=C1N(CCS1)C(=O)C=2C(c3ccccc3)C=5C(=O)N=C4N(CCS4)C=5(O)
Standard InChI
InChI=1S/C19H16N4O4S2/c24-14-12(16(26)22-6-8-28-18(22)20-14)11(10-4-2-1-3-5-10)13-15(25)21-19-23(17(13)27)7-9-29-19/h1-5,11,24,27H,6-9H2
Stored Murcko scaffold
N=1C=C([CH]N2C1SCC2)C(C=3[CH]N=C4SCCN4C3)c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
156.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.238
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 · 14734411