Structure of molecule 14191

Molecule card · MolClass #14191

2141190

2141190: 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
14191
InChIKey
ORAAQTGQDDIZRM-XDWJUNQNSA-N
Canonical SMILES
COC(=O)C(CC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO)))C(=O)OC
Standard InChI
InChI=1S/C51H48N6O10/c1-64-46(60)37(47(61)65-2)16-9-11-32-17-22-39-38(31-32)51(49(63)54-39)40(45(59)55-25-27-56(28-26-55)50-52-23-10-24-53-50)42-48(62)67-43(34-14-7-4-8-15-34)41(33-12-5-3-6-13-33)57(42)44(51)35-18-20-36(21-19-35)66-30-29-58/h3-8,10,12-15,17-24,31,37,40-44,58H,16,25-30H2,1-2H3,(H,54,63)/t40-,41-,42-,43+,44+,51-/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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
190.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
904.963 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.093
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 · 2141190