Structure of molecule 13788

Molecule card · MolClass #13788

1965065

1965065: 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
13788
InChIKey
QVGAGMJUDHOGFI-RZLLJLAESA-N
Canonical SMILES
COC(=O)C7(Cc1ccccc1)(C5C(Cc4c5(cc(C(=O)N2CCCC2)n4(Cc3ccccn3)))CN7(C(=O)c6ccccc6))
Standard InChI
InChI=1S/C36H36N4O4/c1-44-35(43)36(22-25-12-4-2-5-13-25)32-27(23-40(36)33(41)26-14-6-3-7-15-26)20-30-29(32)21-31(34(42)38-18-10-11-19-38)39(30)24-28-16-8-9-17-37-28/h2-9,12-17,21,27,32H,10-11,18-20,22-24H2,1H3/t27-,32+,36+/m0/s1
Stored Murcko scaffold
n1ccccc1Cn2c(cc3c2CC4CN([CH]c5ccccc5)C(Cc6ccccc6)C34)[CH]N7CCCC7

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
84.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
588.697 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.215
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 · 1965065