Structure of molecule 908

Molecule card · MolClass #908

LOPAC 00143

LOPAC 00143: 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
Phentolamine mesylateCompound induced Neuronal Stem Cell Differentiation · compound_name
Phentolamine hydrochlorideFlucanozole Synergizer · compound_name
91430P.falciparum Sensitivity · compound_name
103182298Liver Toxcicity · compound_name
MolClass ID
908
InChIKey
MRBDMNSDAVCSSF-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3
Standard InChI
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
Stored Murcko scaffold
N1=C(NCC1)CN(c2ccccc2)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
47.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.26
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 940

  • Flucanozole Synergizer

    Dataset #3 · Phentolamine hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 91430

  • BetaCell Transdifferentiation

    Dataset #11 · 3046406

  • Liver Toxcicity

    Dataset #17 · 103182298