Structure of molecule 29359

Molecule card · MolClass #29359

16953881

16953881: 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
16953881Antifungal Pump Inhibitors · compound_name
MolClass ID
29359
InChIKey
OBBFYFVKKMVSJX-MRCUWXFGSA-N
Canonical SMILES
CCCCN=C2N(N=C1CCCC1)C(=CS2)c3ccc4OCC(=O)Nc4(c3)
Standard InChI
InChI=1S/C20H24N4O2S/c1-2-3-10-21-20-24(23-15-6-4-5-7-15)17(13-27-20)14-8-9-18-16(11-14)22-19(25)12-26-18/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,25)/b21-20-
Stored Murcko scaffold
N(=C1CCCC1)N2[CH]SC=C2c3ccc4OC[CH]Nc4c3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.541
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 16953881