Structure of molecule 1056

Molecule card · MolClass #1056

LOPAC 01252

LOPAC 01252: 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
Terazosin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Terazosin hydrochlorideFlucanozole Synergizer · compound_name
44383P.falciparum Sensitivity · compound_name
MolClass ID
1056
InChIKey
VCKUSRYTPJJLNI-UHFFFAOYSA-N
Canonical SMILES
COc1cc2nc(nc(N)c2(cc1(OC)))N3CCN(CC3)C(=O)C4CCCO4
Standard InChI
InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
Stored Murcko scaffold
n1cc2ccccc2nc1N3CCN([CH]C4OCCC4)CC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
103.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.137
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 · 1096

  • Flucanozole Synergizer

    Dataset #3 · Terazosin hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 44383