Molecule card · MolClass #14380

3189653

3189653: 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: 14380
InChIKey: ZVMBYYSYSMWHEH-VSQWRJECSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)N3CC=CC45(OC2C=CCCCOC(=O)C2C5(C(=O)N(CCCCCO)C4(C3(=O))))
Standard InChI: InChI=1S/C31H41N3O6/c1-3-32(4-2)22-13-15-23(16-14-22)33-19-11-17-31-26(25-24(40-31)12-7-5-10-21-39-30(25)38)28(36)34(27(31)29(33)37)18-8-6-9-20-35/h7,11-17,24-27,35H,3-6,8-10,18-21H2,1-2H3/b12-7-/t24-,25?,26+,27-,31?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)c5ccccc5

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.

3189652#14379
3069900#14387
3187830#14395
3069932#14396
3069980#14403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.265; 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 · 3189653