Structure of molecule 14394

Molecule card · MolClass #14394

3187829

3187829: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
14394
InChIKey
GYANAYBMLWDYSX-XBZXQYJCSA-N
Canonical SMILES
CC3CCC=CC4OC56(C=CCN(c1ccc2ccccc2(c1))C(=O)C6(N(C(C)CO)C(=O)C5(C4(C(=O)O3))))
Standard InChI
InChI=1S/C30H32N2O6/c1-18(17-33)32-26-28(35)31(22-13-12-20-9-4-5-10-21(20)16-22)15-7-14-30(26)25(27(32)34)24-23(38-30)11-6-3-8-19(2)37-29(24)36/h4-7,9-14,16,18-19,23-26,33H,3,8,15,17H2,1-2H3/b11-6-/t18?,19?,23-,24?,25+,26-,30?/m1/s1
Stored Murcko scaffold
[N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)c5ccc6ccccc6c5

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
96.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
516.586 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.322
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 · 3187829