Structure of molecule 17762

Molecule card · MolClass #17762

1721819

1721819: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14742356Antifungal Pump Inhibitors · compound_name
14742356Mitochondrial Fusion · compound_name
MolClass ID
17762
InChIKey
YKXVYNMTCSKNPO-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1c2NC(C)(NC(=O)c2(c(C)s1))c3ccccc3
Standard InChI
InChI=1S/C17H18N2O3S/c1-4-22-16(21)14-13-12(10(2)23-14)15(20)19-17(3,18-13)11-8-6-5-7-9-11/h5-9,18H,4H2,1-3H3,(H,19,20)
Stored Murcko scaffold
s1cc2[CH]NC(Nc2c1)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
95.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.101
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1721819

  • Antifungal Pump Inhibitors

    Dataset #18 · 14742356

  • Mitochondrial Fusion

    Dataset #19 · 14742356