Structure of molecule 1149

Molecule card · MolClass #1149

LOPAC 00641

LOPAC 00641: 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
THIP hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
THIP HydrochlorideFlucanozole Synergizer · compound_name
5702253P.falciparum Sensitivity · compound_name
56463588Antifungal Pump Inhibitors · compound_name
MolClass ID
1149
InChIKey
ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Canonical SMILES
Oc1noc2CNCCc12
Standard InChI
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Stored Murcko scaffold
n1oc2c(c1)CCNC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
58.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
140.14 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.262
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 · 1191

  • Flucanozole Synergizer

    Dataset #3 · THIP Hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5702253

  • Auto-fluorescence Prediction

    Dataset #13 · 864

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463588