Molecule card · MolClass #14243

2143313

2143313: 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: 14243
InChIKey: VAZADQHBUOYAPS-CZOQXRNFSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C8(c1cc(C#CCCO)ccc12)(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI: InChI=1S/C50H53N3O10/c1-60-31-32-62-49(59)52-40-25-20-34(15-11-14-28-54)33-39(40)50(48(52)58)41(46(56)51-26-12-3-2-4-13-27-51)43-47(57)63-44(36-18-9-6-10-19-36)42(35-16-7-5-8-17-35)53(43)45(50)37-21-23-38(24-22-37)61-30-29-55/h5-10,16-25,33,41-45,54-55H,2-4,12-14,26-32H2,1H3/t41-,42-,43-,44+,45+,50-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]N4CCCCCCC4)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.

2143273#14244
2144641#14286
2144721#14292
2143353#18548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 855.972 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.878; 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 · 2143313