Structure of molecule 14295

Molecule card · MolClass #14295

2144741

2144741: 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
14295
InChIKey
HKXVNZKVZQKRCJ-PYKWJCDWSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C9(c1ccccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI
InChI=1S/C47H46N6O9/c1-59-29-30-61-46(58)52-35-19-10-9-18-34(35)47(44(52)57)37(42(55)50-23-25-51(26-24-50)45-48-21-12-22-49-45)39-43(56)62-40(32-15-6-3-7-16-32)38(31-13-4-2-5-14-31)53(39)41(47)33-17-8-11-20-36(33)60-28-27-54/h2-22,37-41,54H,23-30H2,1H3/t37-,38-,39-,40+,41+,47-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH][N]c9ccccc98)CC2

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
838.905 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.446
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 · 2144741