Structure of molecule 30621

Molecule card · MolClass #30621

24796373

24796373: 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
24796373Antifungal Pump Inhibitors · compound_name
24796373Mitochondrial Fusion · compound_name
MolClass ID
30621
InChIKey
SCADXOTUDJDJAA-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(C)c(c1)NC(=O)C3CC(=O)NC=2CCCC(=O)C=23
Standard InChI
InChI=1S/C18H20N2O4/c1-10-6-7-11(24-2)8-14(10)20-18(23)12-9-16(22)19-13-4-3-5-15(21)17(12)13/h6-8,12H,3-5,9H2,1-2H3,(H,19,22)(H,20,23)
Stored Murcko scaffold
c1ccc(cc1)N[CH]C2C=3[CH]CCCC3N[CH]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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
84.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.131
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 · 24796373

  • Mitochondrial Fusion

    Dataset #19 · 24796373