Structure of molecule 14453

Molecule card · MolClass #14453

3188386

3188386: 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
14453
InChIKey
KUJRXNBPVKMZOB-UHFFFAOYSA-N
Canonical SMILES
NC(=O)N2C(=O)C3C6C=C(c1ccc(CO)cc1)C(C3(C2(=O)))C(c4cccs4)N6(Cc5cccc(c5)OC(F)(F)F)
Standard InChI
InChI=1S/C29H24F3N3O5S/c30-29(31,32)40-18-4-1-3-16(11-18)13-34-20-12-19(17-8-6-15(14-36)7-9-17)22(25(34)21-5-2-10-41-21)24-23(20)26(37)35(27(24)38)28(33)39/h1-12,20,22-25,36H,13-14H2,(H2,33,39)
Stored Murcko scaffold
[N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(c5sccc5)N3Cc6ccccc6

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
141.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
583.58 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.432
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 · 3188386