Structure of molecule 14197

Molecule card · MolClass #14197

2141326

2141326: 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
14197
InChIKey
IFLOTBCIWULJHG-LXWWIJTGSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)Nc6ccc(C#Cc5ccc(cc5)OC)cc67)
Standard InChI
InChI=1S/C47H41N3O7/c1-3-26-48-44(52)39-41-45(53)57-42(33-14-8-5-9-15-33)40(32-12-6-4-7-13-32)50(41)43(35-16-10-11-17-38(35)56-28-27-51)47(39)36-29-31(22-25-37(36)49-46(47)54)19-18-30-20-23-34(55-2)24-21-30/h3-17,20-25,29,39-43,51H,1,26-28H2,2H3,(H,48,52)(H,49,54)/t39-,40-,41-,42+,43+,47-/m1/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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
126.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
759.846 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.075
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 · 2141326