Structure of molecule 18579

Molecule card · MolClass #18579

60

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

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
18579
InChIKey
VLAVQNSKKDLVGI-UHFFFAOYSA-N
Canonical SMILES
O=C(Oc1ccccc1)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI
InChI=1S/C17H11ClO4/c18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13/h1-9H,10H2
Stored Murcko scaffold
O([CH]C=1[CH]Oc2ccccc2C1)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
52.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.72 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.657
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.

  • Thrombin Molecule Binding

    Dataset #14 · 60