Molecule card · MolClass #14640

3622953

3622953: 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: 14640
InChIKey: GYRBHHOCYGUIID-ANWFINPQSA-N
Canonical SMILES: OC(=O)CCCCCC(=O)NN=Cc1cccc(c1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3
Standard InChI: InChI=1S/C31H37N3O6/c35-28(16-7-4-9-18-30(37)38)33-32-21-24-12-11-13-25(20-24)22-34-23-27(26-14-5-3-6-15-26)40-31(39)19-10-2-1-8-17-29(34)36/h1-3,5-6,11-15,20-21,27H,4,7-10,16-19,22-23H2,(H,33,35)(H,37,38)/b2-1+,32-21-/t27-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]N(Cc2ccccc2)CC1c3ccccc3

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.

3556643#12095
3622456#12113
3622460#12115
3622464#12117
3622482#12123
3622504#12127
3622508#12129
3622622#12144
3622680#12157
3622870#12184
3622945#12191
3622941#14635
3622943#14636
3622962#14642

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 125.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.104; 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 · 3622953