Structure of molecule 14461

Molecule card · MolClass #14461

3188672

3188672: 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
14461
InChIKey
RZRRDKHXOXCPOI-OLVGDHEJSA-N
Canonical SMILES
CC3ON(c1ccc(cc1)I)C(c2ccc(cc2)OC(=O)OC(C)(C)C)C3C(=O)N5C(=O)OCC5(Cc4ccccc4)
Standard InChI
InChI=1S/C32H33IN2O7/c1-20-27(29(36)34-25(19-39-30(34)37)18-21-8-6-5-7-9-21)28(35(42-20)24-14-12-23(33)13-15-24)22-10-16-26(17-11-22)40-31(38)41-32(2,3)4/h5-17,20,25,27-28H,18-19H2,1-4H3/t20-,25+,27-,28+/m0/s1
Stored Murcko scaffold
O1[CH]N([CH]C2CON(c3ccccc3)C2c4ccccc4)C(C1)Cc5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
94.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
684.519 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.03
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 · 3188672