Structure of molecule 1532

Molecule card · MolClass #1532

Camptothecine (S,+)

Camptothecine (S,+): molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Camptothecine (S,+)Flucanozole Synergizer · compound_name
CAMPTOTHECINCompound accumulation in C. elegans · compound_name
24360P.falciparum Sensitivity · compound_name
103168388Liver Toxcicity · compound_name
MolClass ID
1532
InChIKey
VSJKWCGYPAHWDS-FQEVSTJZSA-N
Canonical SMILES
CCC3(O)(C(=O)OCC=2C(=O)N4Cc1cc5ccccc5(nc1C4(=CC=23)))
Standard InChI
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
Stored Murcko scaffold
n1c2ccccc2cc3c1C4=CC5=C([CH]N4C3)CO[CH]C5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
79.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.518
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.

  • Flucanozole Synergizer

    Dataset #3 · Camptothecine (S,+)

  • Compound accumulation in C. elegans

    Dataset #4 · 15.5085515059823

  • P.falciparum Sensitivity

    Dataset #8 · 24360

  • BetaCell Transdifferentiation

    Dataset #11 · 383

  • Liver Toxcicity

    Dataset #17 · 103168388