Structure of molecule 30487

Molecule card · MolClass #30487

22413950

22413950: 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
22413950Antifungal Pump Inhibitors · compound_name
22413950Mitochondrial Fusion · compound_name
MolClass ID
30487
InChIKey
JVHASRFYKMKDIN-UHFFFAOYSA-N
Canonical SMILES
CC(=O)C1=C(O)C=C3N(C1(=O))c2ccc(cc2C3(C)(C))Cl
Standard InChI
InChI=1S/C16H14ClNO3/c1-8(19)14-12(20)7-13-16(2,3)10-6-9(17)4-5-11(10)18(13)15(14)21/h4-7,20H,1-3H3
Stored Murcko scaffold
c1ccc2c(c1)N3[CH]C=CC=C3C2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
57.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.741 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.027
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 · 22413950

  • Mitochondrial Fusion

    Dataset #19 · 22413950