Structure of molecule 742

Molecule card · MolClass #742

LOPAC 01072

LOPAC 01072: 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
Maprotiline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
71478P.falciparum Sensitivity · compound_name
MolClass ID
742
InChIKey
QSLMDECMDJKHMQ-UHFFFAOYSA-N
Canonical SMILES
CNCCCC24(CCC(c1ccccc12)c3ccccc34)
Standard InChI
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)C3c4ccccc4C2CC3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.059
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 · 771

  • P.falciparum Sensitivity

    Dataset #8 · 71478

  • BetaCell Transdifferentiation

    Dataset #11 · 1476