Molecule card · MolClass #14281

2144125

2144125: 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: 14281
InChIKey: PVRHXCBEYGWIEF-AEWJWUJOSA-N
Canonical SMILES: COCCOC(=O)N3c2ccc(C#CC1=CCCCC1)cc2C8(C3(=O))(C(C(N)=O)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccccc7(OCCO)))
Standard InChI: InChI=1S/C47H45N3O9/c1-56-27-28-58-46(55)49-36-24-23-31(22-21-30-13-5-2-6-14-30)29-35(36)47(45(49)54)38(43(48)52)40-44(53)59-41(33-17-9-4-10-18-33)39(32-15-7-3-8-16-32)50(40)42(47)34-19-11-12-20-37(34)57-26-25-51/h3-4,7-13,15-20,23-24,29,38-42,51H,2,5-6,14,25-28H2,1H3,(H2,48,52)/t38-,39-,40-,41+,42+,47-/m0/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3[N][CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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.

2142845#14234
2143485#14258
2143465#14264
2142185#14268
2142825#14276
2144105#14279

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 795.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.521; 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 · 2144125