Structure of molecule 14287

Molecule card · MolClass #14287

2144645

2144645: 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
14287
InChIKey
KBLOBJVEUYSBFS-XFDIPEEPSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C8(c1ccccc12)(C(C(=O)NCC(O)c3ccccc3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C47H45N3O10/c1-57-27-28-59-46(56)49-36-20-12-11-19-35(36)47(45(49)55)38(43(53)48-29-37(52)30-13-5-2-6-14-30)40-44(54)60-41(32-17-9-4-10-18-32)39(31-15-7-3-8-16-31)50(40)42(47)33-21-23-34(24-22-33)58-26-25-51/h2-24,37-42,51-52H,25-29H2,1H3,(H,48,53)/t37-,38+,39+,40+,41-,42-,47+/m0/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)C([CH]NCCc4ccccc4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
811.876 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.042
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 · 2144645