Structure of molecule 30103

Molecule card · MolClass #30103

24810883

24810883: 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
24810883Antifungal Pump Inhibitors · compound_name
24810883Mitochondrial Fusion · compound_name
MolClass ID
30103
InChIKey
LVASCKDWIHPUMG-SEYXRHQNSA-N
Canonical SMILES
CCCCOc1ccc2NC(c2(c1))=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H13Cl3N2O3/c1-2-3-6-22-8-4-5-10-9(7-8)12(18-10)13(19(20)21)11(15)14(16)17/h4-5,7,18H,2-3,6H2,1H3/b13-12-
Stored Murcko scaffold
c1ccc2N[CH]c2c1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
64.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.624 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.713
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 · 24810883

  • Mitochondrial Fusion

    Dataset #19 · 24810883