Structure of molecule 641

Molecule card · MolClass #641

LOPAC 00997

LOPAC 00997: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Ketotifen fumarateCompound induced Neuronal Stem Cell Differentiation · compound_name
Ketotifen fumarateFlucanozole Synergizer · compound_name
5282408P.falciparum Sensitivity · compound_name
56424131Antifungal Pump Inhibitors · compound_name
26719657Mitochondrial Fusion · compound_name
MolClass ID
641
InChIKey
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Canonical SMILES
CN1CCC(CC1)=C3c4ccccc4(CC(=O)c2c3(ccs2))
Standard InChI
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
Stored Murcko scaffold
s1ccc2c1[CH]Cc3ccccc3C2=C4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
48.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.459
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 · 667

  • Flucanozole Synergizer

    Dataset #3 · Ketotifen fumarate

  • P.falciparum Sensitivity

    Dataset #8 · 5282408

  • Antifungal Pump Inhibitors

    Dataset #18 · 56424131

  • Mitochondrial Fusion

    Dataset #19 · 26719657