Structure of molecule 540

Molecule card · MolClass #540

LOPAC 00437

LOPAC 00437: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
H-7 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
73332P.falciparum Sensitivity · compound_name
855933Mitochondrial Fusion · compound_name
MolClass ID
540
InChIKey
BDVFVCGFMNCYPV-UHFFFAOYSA-N
Canonical SMILES
CC1CNCCN1S(=O)(=O)c3cccc2cnccc23
Standard InChI
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
Stored Murcko scaffold
n1ccc2c(SN3CCNCC3)cccc2c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.37 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.988
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 · 559

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 643

  • P.falciparum Sensitivity

    Dataset #8 · 73332

  • Mitochondrial Fusion

    Dataset #19 · 855933