Molecule card · MolClass #14641

3622955

3622955: 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: 14641
InChIKey: XKFYOBDNYOIHIO-QBJRQCQGSA-N
Canonical SMILES: ONC(=O)CCCCCOc1cccc(c1)C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C37H42N4O7/c42-34(40-46)19-7-4-10-22-47-32-18-12-17-31(24-32)37(45)39-38-25-28-13-11-14-29(23-28)26-41-27-33(30-15-5-3-6-16-30)48-36(44)21-9-2-1-8-20-35(41)43/h1-3,5-6,11-18,23-25,33,46H,4,7-10,19-22,26-27H2,(H,39,45)(H,40,42)/b2-1+,38-25-/t33-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622502#12126
3622506#12128
3622524#12130
3622532#12131
3622864#12182
3622868#12183
3622942#12189
3622944#12190
3622957#12193
3622886#14634
3622947#14637
3622949#14638
3622963#14643

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.047; 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 · 3622955