Structure of molecule 615

Molecule card · MolClass #615

LOPAC 01006

LOPAC 01006: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Lomefloxacin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Lomefloxacin hydrochlorideFlucanozole Synergizer · compound_name
68624P.falciparum Sensitivity · compound_name
MolClass ID
615
InChIKey
ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Canonical SMILES
CCN2C=C(C(O)=O)C(=O)c1cc(F)c(c(F)c12)N3CCNC(C)C3
Standard InChI
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
Stored Murcko scaffold
C1=CNc2cc(ccc2[CH]1)N3CCNCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.993
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 · 639

  • Flucanozole Synergizer

    Dataset #3 · Lomefloxacin hydrochloride

  • Toxicity Benchmark

    Dataset #5 · 98079-51-7

  • P.falciparum Sensitivity

    Dataset #8 · 68624