Structure of molecule 28490

Molecule card · MolClass #28490

16953921

16953921: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
16953921Antifungal Pump Inhibitors · compound_name
16953921Mitochondrial Fusion · compound_name
MolClass ID
28490
InChIKey
BVURAQRFIFXICK-WZUFQYTHSA-N
Canonical SMILES
CCOC(=O)C=C1N(CC(=O)NC(C)C)C(=O)CS1
Standard InChI
InChI=1S/C12H18N2O4S/c1-4-18-12(17)5-11-14(10(16)7-19-11)6-9(15)13-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,15)/b11-5-
Stored Murcko scaffold
[N]1[CH]SC[CH]1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.425
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 · 16953921

  • Mitochondrial Fusion

    Dataset #19 · 16953921