Structure of molecule 27389

Molecule card · MolClass #27389

4255733

4255733: 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
4255733Antifungal Pump Inhibitors · compound_name
MolClass ID
27389
InChIKey
XIUVWBJVLGVTJB-UHFFFAOYSA-N
Canonical SMILES
CC2=C(C(=O)N(c1ccccc1)N2(C))N5C(=O)C(C)SC45(C(=O)Nc3ccccc34)
Standard InChI
InChI=1S/C22H20N4O3S/c1-13-18(20(28)26(24(13)3)15-9-5-4-6-10-15)25-19(27)14(2)30-22(25)16-11-7-8-12-17(16)23-21(22)29/h4-12,14H,1-3H3,(H,23,29)
Stored Murcko scaffold
S1C[CH]N(C2=CNN([CH]2)c3ccccc3)C14[CH]Nc5ccccc54

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
98.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.486 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.592
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 · 4255733