Structure of molecule 14378

Molecule card · MolClass #14378

3069849

3069849: 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
14378
InChIKey
FSVFAUPVAAKVNK-AQMMVANVSA-N
Canonical SMILES
OCCCCCN3C(=O)C5C6C(=O)OCCCC=CC6(OC45(C=CCN(c1ccc2ccccc2(c1))C(=O)C34))
Standard InChI
InChI=1S/C31H34N2O6/c34-18-7-2-6-16-33-27-29(36)32(23-14-13-21-10-4-5-11-22(21)20-23)17-9-15-31(27)26(28(33)35)25-24(39-31)12-3-1-8-19-38-30(25)37/h3-5,9-15,20,24-27,34H,1-2,6-8,16-19H2/b12-3-/t24-,25?,26+,27-,31?/m1/s1
Stored Murcko scaffold
[N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)c5ccc6ccccc6c5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
96.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
530.613 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.476
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 · 3069849