Molecule card · MolClass #14115

2141141

2141141: 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: 14115
InChIKey: CJTCNQDPNSJCFX-XTGMUSJUSA-N
Canonical SMILES: COc8ccc(C#Cc1ccc2NC(=O)C7(c2(c1))(C(C(=O)O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(O)cc6)))cc8
Standard InChI: InChI=1S/C42H32N2O7/c1-50-31-21-14-25(15-22-31)12-13-26-16-23-33-32(24-26)42(41(49)43-33)34(39(46)47)36-40(48)51-37(28-10-6-3-7-11-28)35(27-8-4-2-5-9-27)44(36)38(42)29-17-19-30(45)20-18-29/h2-11,14-24,34-38,45H,1H3,(H,43,49)(H,46,47)/t34-,35-,36-,37+,38+,42-/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.

2065800#13877
2065833#13904
2141091#14111
2141107#14112
2141123#14113
2141133#14114
2141155#14119
2141331#14140
2141414#14144
2141507#14150
2141683#14169
2141766#14175
2141150#14185
2141502#14186
2141678#14196
2141326#14197

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.058; 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 · 2141141