Structure of molecule 14125

Molecule card · MolClass #14125

2141179

2141179: 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
14125
InChIKey
GIPTZBUNSGIOGU-KUVDWFRWSA-N
Canonical SMILES
OCCC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI
InChI=1S/C47H44N6O7/c54-27-8-7-10-31-15-20-37-36(30-31)47(45(58)50-37)38(43(56)51-23-25-52(26-24-51)46-48-21-9-22-49-46)40-44(57)60-41(33-13-5-2-6-14-33)39(32-11-3-1-4-12-32)53(40)42(47)34-16-18-35(19-17-34)59-29-28-55/h1-6,9,11-22,30,38-42,54-55H,8,23-29H2,(H,50,58)/t38-,39-,40-,41+,42+,47-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98)CC2

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
157.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
804.89 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.46
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 · 2141179