Structure of molecule 13952

Molecule card · MolClass #13952

3187378

3187378: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
13952
InChIKey
IXCZSGZKAAMESL-VBTAUBHQSA-N
Canonical SMILES
OCCCOc1ccc(cc1)C5=NC3(Cc4ccccc4(CN(Cc2ccccc2)C3(=O)))C(O5)c6ccccc6
Standard InChI
InChI=1S/C34H32N2O4/c37-20-9-21-39-30-18-16-27(17-19-30)32-35-34(31(40-32)26-12-5-2-6-13-26)22-28-14-7-8-15-29(28)24-36(33(34)38)23-25-10-3-1-4-11-25/h1-8,10-19,31,37H,9,20-24H2/t31-,34-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C13[CH]N(Cc4ccccc4)Cc5ccccc5C3)c6ccccc6

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
71.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
532.63 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.869
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3187378