Structure of molecule 31001

Molecule card · MolClass #31001

17412433

17412433: 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
17412433Antifungal Pump Inhibitors · compound_name
MolClass ID
31001
InChIKey
HNUVVSFWZWKSPB-UHFFFAOYSA-N
Canonical SMILES
Cc3cc4C5=C(C(C)(C)N(C(=O)CN1C(=O)c2ccccc2(C1(=O)))c4(cc3(C)))SSC5=S
Standard InChI
InChI=1S/C24H20N2O3S3/c1-12-9-16-17(10-13(12)2)26(24(3,4)20-19(16)23(30)32-31-20)18(27)11-25-21(28)14-7-5-6-8-15(14)22(25)29/h5-10H,11H2,1-4H3
Stored Murcko scaffold
S1SC2=C([CH]1)c3ccccc3N([CH]Cn4cc5ccccc5c4)C2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
140.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
480.626 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.687
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 · 17412433