Structure of molecule 30300

Molecule card · MolClass #30300

17403172

17403172: 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
17403172Antifungal Pump Inhibitors · compound_name
17403172Mitochondrial Fusion · compound_name
MolClass ID
30300
InChIKey
ZNASCFNVWPEJQA-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2NC(C)(C)C4=C(c2(c1))C(N(c3ccc(OC)c(c3)OC)S4)=S
Standard InChI
InChI=1S/C21H22N2O3S2/c1-21(2)19-18(14-11-13(24-3)7-8-15(14)22-21)20(27)23(28-19)12-6-9-16(25-4)17(10-12)26-5/h6-11,22H,1-5H3
Stored Murcko scaffold
S1C2=C([CH]N1c3ccccc3)c4ccccc4NC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.544 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.027
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 · 17403172

  • Mitochondrial Fusion

    Dataset #19 · 17403172