Structure of molecule 30672

Molecule card · MolClass #30672

14719201

14719201: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14719201Antifungal Pump Inhibitors · compound_name
14719201Mitochondrial Fusion · compound_name
MolClass ID
30672
InChIKey
VCVRZLCSAQZAAQ-INDMIFKZSA-N
Canonical SMILES
CC(=O)OC1COC(C(OC(C)=O)C1(OC(C)=O))n3ccc2cc(ccc23)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H20N2O9/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)20-7-6-13-8-14(21(25)26)4-5-15(13)20/h4-8,16-19H,9H2,1-3H3/t16-,17-,18+,19+/m0/s1
Stored Murcko scaffold
O1CCCCC1n2ccc3ccccc32

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
136.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.349
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 · 14719201

  • Mitochondrial Fusion

    Dataset #19 · 14719201