Structure of molecule 14460

Molecule card · MolClass #14460

3188657

3188657: 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
14460
InChIKey
SYNRERSXFLCSRL-PCULNXKLSA-N
Canonical SMILES
CC3ON(c1cccc(c1)C(=O)OC(C)(C)C)C(c2ccc(cc2)Br)C3C(=O)N5C(=O)OCC5(Cc4ccccc4)
Standard InChI
InChI=1S/C32H33BrN2O6/c1-20-27(29(36)34-26(19-39-31(34)38)17-21-9-6-5-7-10-21)28(22-13-15-24(33)16-14-22)35(41-20)25-12-8-11-23(18-25)30(37)40-32(2,3)4/h5-16,18,20,26-28H,17,19H2,1-4H3/t20-,26+,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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
85.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
621.519 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.74
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 · 3188657