Molecule card · MolClass #18547

2141985

2141985: 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: 18547
InChIKey: VJSSDGIMBPXJPQ-JCHZIMIVSA-N
Canonical SMILES: C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C67(C(=O)N(C(=O)OCCOC)c5ccc(C#CCNC(N)=O)cc56)
Standard InChI: InChI=1S/C46H45N5O10/c1-3-22-48-41(53)36-38-42(54)61-39(31-14-8-5-9-15-31)37(30-12-6-4-7-13-30)51(38)40(32-17-19-33(20-18-32)59-25-24-52)46(36)34-28-29(11-10-23-49-44(47)56)16-21-35(34)50(43(46)55)45(57)60-27-26-58-2/h3-9,12-21,28,36-40,52H,1,22-27H2,2H3,(H,48,53)(H3,47,49,56)/t36-,37-,38-,39+,40+,46-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C2c7ccccc7

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.

2142005#14218
2142645#14219
2142045#14224
2142685#14226
2143285#14242
2143325#14245
2143025#14249
2142985#14252
2143925#14265
2142085#14269
2143965#14270
2143365#14272
2144005#14280
2144325#14284
2144633#14285
2144653#14288
2144713#14291
2144733#14294
2144793#14297
2144873#14301

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 827.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.733; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2141985