Structure of molecule 613

Molecule card · MolClass #613

LOPAC 00994

LOPAC 00994: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Ketorolac tris saltCompound induced Neuronal Stem Cell Differentiation · compound_name
Ketorolac tromethamineFlucanozole Synergizer · compound_name
84003P.falciparum Sensitivity · compound_name
MolClass ID
613
InChIKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
Canonical SMILES
OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3
Standard InChI
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Stored Murcko scaffold
c1ccc(cc1)[CH]c2ccc3n2CCC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
255.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.066
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 637

  • Flucanozole Synergizer

    Dataset #3 · Ketorolac tromethamine

  • P.falciparum Sensitivity

    Dataset #8 · 84003