Structure of molecule 13793

Molecule card · MolClass #13793

1965188

1965188: 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
13793
InChIKey
QDDGBFIODWYMRX-MJHCOXIISA-N
Canonical SMILES
COC(=O)C7(Cc1ccccc1)(C5C(Cc4c5(cc(C(=O)N2CCCC2)n4(Cc3c(CO)ncc(C)c3(O))))CN7(C(=O)c6ccccc6))
Standard InChI
InChI=1S/C38H40N4O6/c1-24-20-39-30(23-43)29(34(24)44)22-41-31-17-27-21-42(35(45)26-13-7-4-8-14-26)38(37(47)48-2,19-25-11-5-3-6-12-25)33(27)28(31)18-32(41)36(46)40-15-9-10-16-40/h3-8,11-14,18,20,27,33,43H,9-10,15-17,19,21-23H2,1-2H3,(H,39,44)/t27-,33+,38+/m0/s1
Stored Murcko scaffold
n1cccc(c1)Cn2c(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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
125.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
648.749 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.224
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 · 1965188