Structure of molecule 14175

Molecule card · MolClass #14175

2141766

2141766: 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
14175
InChIKey
OBZYJYSLRVCLDG-IQKXDFEWSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(O)cc4)C78(C(=O)Nc6ccc(C#Cc5ccc(cc5)OC)cc67)
Standard InChI
InChI=1S/C45H37N3O6/c1-3-26-46-42(50)37-39-43(51)54-40(31-12-8-5-9-13-31)38(30-10-6-4-7-11-30)48(39)41(32-19-21-33(49)22-20-32)45(37)35-27-29(18-25-36(35)47-44(45)52)15-14-28-16-23-34(53-2)24-17-28/h3-13,16-25,27,37-41,49H,1,26H2,2H3,(H,46,50)(H,47,52)/t37-,38-,39-,40+,41+,45-/m0/s1
Stored Murcko scaffold
C(#Cc1ccc2N[CH]C3(c2c1)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C3c7ccccc7)c8ccccc8

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
117.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
715.793 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.463
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 · 2141766