Structure of molecule 30383

Molecule card · MolClass #30383

24818703

24818703: 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
24818703Antifungal Pump Inhibitors · compound_name
24818703Mitochondrial Fusion · compound_name
MolClass ID
30383
InChIKey
XMVCXQYXZTVXCH-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c3cnc1c(cnn1(C))c3(Oc2ccc(cc2)OC)
Standard InChI
InChI=1S/C17H17N3O4/c1-4-23-17(21)14-9-18-16-13(10-19-20(16)2)15(14)24-12-7-5-11(22-3)6-8-12/h5-10H,4H2,1-3H3
Stored Murcko scaffold
n1cc2c(Oc3ccccc3)ccnc2[nH]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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
75.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.184
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 · 24818703

  • Mitochondrial Fusion

    Dataset #19 · 24818703